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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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/AP5-7fbee2b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-7fbee2b3/inputs/seq.fa: 1 curr_seq: _CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUCUGCCCGCCUCCUUCCCCCAGCGAAUACACACGGCUAGCGAGGAGACGAGAUAGGCGGACACU 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 66 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: 335 n_atoms_counter: 335 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((............)))........((.(((..............))).))......_ nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 39, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 38, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 37, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 35, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 34, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 66.000000 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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (S_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: 228.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641624 (E_RNA) where: Base-Base interactions energy: -14.456 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.000 local terms energy: -257.185915 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 499.897 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -439.860218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.860218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.904623 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -147.248 Base-Backbone interact. energy: 1.292 local terms energy: -201.465518 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -436.354158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.354158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.485862 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.534 local terms energy: -179.233551 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 3.132 (S_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: -409.599292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591588 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.874 local terms energy: -165.762841 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.992 (S_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: -328.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.621287 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -108.244 Base-Backbone interact. energy: 2.939 local terms energy: -156.973218 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 20.570 (S_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: -332.591025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483207 (E_RNA) where: Base-Base interactions energy: -178.404 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.248 local terms energy: -164.830857 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 10.892 (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: -334.555279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.555279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539980 (E_RNA) where: Base-Base interactions energy: -198.086 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.231 local terms energy: -141.223254 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 4.985 (S_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: -372.935080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062558 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.563 local terms energy: -164.881205 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -14.860 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -301.612530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471414 (E_RNA) where: Base-Base interactions energy: -152.187 where: short stacking energy: -88.546 Base-Backbone interact. energy: 2.558 local terms energy: -155.842110 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 3.859 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -295.788073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.788073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.209851 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -78.628 Base-Backbone interact. energy: 4.054 local terms energy: -139.549757 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 2.422 (S_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: -293.568807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160468 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -84.979 Base-Backbone interact. energy: -0.562 local terms energy: -140.072523 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 4.592 (S_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: -501.135008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387608 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.117 local terms energy: -213.929507 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 5.253 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -472.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097948 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -156.743 Base-Backbone interact. energy: -1.153 local terms energy: -182.688426 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 5.102 (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: 3 Temperature: 1.000000 Total energy: -489.304557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.304557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367953 (E_RNA) where: Base-Base interactions energy: -280.479 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.356 local terms energy: -210.533295 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 2.063 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -440.964866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.964866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.448295 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -129.710 Base-Backbone interact. energy: -2.023 local terms energy: -171.489853 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -32.854 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -365.523114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.747557 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -117.034 Base-Backbone interact. energy: -1.562 local terms energy: -149.323666 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 11.224 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -446.954303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.937835 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.323 local terms energy: -180.647969 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.984 (S_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: -355.245865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.245865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532161 (E_RNA) where: Base-Base interactions energy: -215.328 where: short stacking energy: -104.010 Base-Backbone interact. energy: -1.245 local terms energy: -138.958795 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -13.997 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -375.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.257349 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -112.468 Base-Backbone interact. energy: 1.631 local terms energy: -152.304152 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -15.757 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -279.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.678121 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -94.027 Base-Backbone interact. energy: 0.916 local terms energy: -140.892935 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 15.179 (S_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: -339.685818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.685818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.839961 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -84.507 Base-Backbone interact. energy: -1.514 local terms energy: -147.213214 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -11.921 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -533.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756911 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -187.299 Base-Backbone interact. energy: 0.479 local terms energy: -211.390533 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 5.605 (S_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: 4 Temperature: 0.950000 Total energy: -477.101544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.101544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.886075 (E_RNA) where: Base-Base interactions energy: -295.161 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.917 local terms energy: -187.641914 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 4.785 (S_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: 4 Temperature: 1.000000 Total energy: -496.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804959 (E_RNA) where: Base-Base interactions energy: -311.080 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.510 local terms energy: -185.214878 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -42.609 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -451.158997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.158997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.468169 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.668 local terms energy: -184.887171 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -26.036 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -440.289821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.289821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326753 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.757 local terms energy: -174.058325 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -25.510 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -358.691277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.691277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.747776 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -117.814 Base-Backbone interact. energy: 0.263 local terms energy: -138.725567 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 10.056 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -416.926005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.541261 (E_RNA) where: Base-Base interactions energy: -251.376 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.329 local terms energy: -165.836098 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -374.593525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.657850 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.134 local terms energy: -148.752373 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -356.573643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.573643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925190 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -91.324 Base-Backbone interact. energy: 0.024 local terms energy: -150.083482 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -7.751 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -276.841101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.841101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.208131 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -60.205 Base-Backbone interact. energy: -0.835 local terms energy: -145.668805 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 6.367 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -527.122867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.122867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672165 (E_RNA) where: Base-Base interactions energy: -326.205 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.075 local terms energy: -205.392298 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 4.549 (S_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: -567.403039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827869 (E_RNA) where: Base-Base interactions energy: -349.185 where: short stacking energy: -185.496 Base-Backbone interact. energy: -1.035 local terms energy: -217.607251 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -51.866 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -499.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536319 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.200 local terms energy: -178.187621 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 5.071 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -489.329481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.496613 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.681 local terms energy: -170.760583 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.219 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -436.321333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.321333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.925067 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.553 local terms energy: -166.351791 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -26.853 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -426.637430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910378 (E_RNA) where: Base-Base interactions energy: -241.564 where: short stacking energy: -135.499 Base-Backbone interact. energy: 2.139 local terms energy: -187.485391 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -33.790 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -332.113548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.113548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255974 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -93.666 Base-Backbone interact. energy: -1.011 local terms energy: -164.195914 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 4.142 (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: 5 Temperature: 1.250000 Total energy: -376.698311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.871285 (E_RNA) where: Base-Base interactions energy: -227.434 where: short stacking energy: -114.652 Base-Backbone interact. energy: 0.274 local terms energy: -149.711755 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -18.025 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -341.766946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.046447 (E_RNA) where: Base-Base interactions energy: -212.731 where: short stacking energy: -102.249 Base-Backbone interact. energy: -2.735 local terms energy: -126.581184 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -14.582 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -369.304817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.304817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.134007 (E_RNA) where: Base-Base interactions energy: -224.703 where: short stacking energy: -98.205 Base-Backbone interact. energy: -1.297 local terms energy: -144.133915 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -20.901 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -571.400470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249615 (E_RNA) where: Base-Base interactions energy: -343.498 where: short stacking energy: -190.291 Base-Backbone interact. energy: -0.144 local terms energy: -228.607648 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.849 (S_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: -538.622839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151199 (E_RNA) where: Base-Base interactions energy: -331.723 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.773 local terms energy: -210.654685 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 4.528 (S_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: 6 Temperature: 1.000000 Total energy: -497.648948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.648948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508418 (E_RNA) where: Base-Base interactions energy: -312.584 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.839 local terms energy: -190.085556 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 5.859 (S_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: 6 Temperature: 1.050000 Total energy: -511.691189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.691189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.938703 (E_RNA) where: Base-Base interactions energy: -328.858 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.862 local terms energy: -182.219184 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -39.950 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -462.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.401059 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.905 local terms energy: -176.762832 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -29.202 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.095085 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -111.853 Base-Backbone interact. energy: -1.235 local terms energy: -165.785381 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -17.441 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -420.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.596993 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.225 local terms energy: -159.655376 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -22.708 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -374.618992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.618992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774719 (E_RNA) where: Base-Base interactions energy: -223.946 where: short stacking energy: -106.156 Base-Backbone interact. energy: -1.153 local terms energy: -149.675595 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -22.281 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: 6 Temperature: 1.300000 Total energy: -367.035818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.445105 (E_RNA) where: Base-Base interactions energy: -209.479 where: short stacking energy: -95.957 Base-Backbone interact. energy: -1.490 local terms energy: -156.476333 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -15.061 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -365.228345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397432 (E_RNA) where: Base-Base interactions energy: -222.991 where: short stacking energy: -104.562 Base-Backbone interact. energy: 1.787 local terms energy: -144.193577 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -25.437 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -569.954299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282836 (E_RNA) where: Base-Base interactions energy: -354.207 where: short stacking energy: -182.523 Base-Backbone interact. energy: -0.203 local terms energy: -215.872770 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -52.302 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -535.720829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155298 (E_RNA) where: Base-Base interactions energy: -356.123 where: short stacking energy: -159.201 Base-Backbone interact. energy: -1.937 local terms energy: -182.095224 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 4.434 (S_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: -484.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.060337 (E_RNA) where: Base-Base interactions energy: -297.940 where: short stacking energy: -154.311 Base-Backbone interact. energy: 0.015 local terms energy: -191.134641 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 4.864 (S_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: 7 Temperature: 1.050000 Total energy: -549.186982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223617 (E_RNA) where: Base-Base interactions energy: -336.471 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.273 local terms energy: -212.480120 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -52.548 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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -484.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.701793 (E_RNA) where: Base-Base interactions energy: -296.176 where: short stacking energy: -154.786 Base-Backbone interact. energy: 0.476 local terms energy: -190.001313 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -43.601 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -467.893336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.166368 (E_RNA) where: Base-Base interactions energy: -288.391 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.340 local terms energy: -179.435524 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -28.631 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -391.159119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.159119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395031 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.725 local terms energy: -143.252188 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -15.945 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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -381.611698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938047 (E_RNA) where: Base-Base interactions energy: -224.070 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.926 local terms energy: -156.941448 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -17.669 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -381.126140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719217 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -113.481 Base-Backbone interact. energy: -1.613 local terms energy: -170.386178 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -25.800 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -361.604806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.083082 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.203 local terms energy: -131.499882 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -17.550 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) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -582.575584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662037 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -185.031 Base-Backbone interact. energy: -1.147 local terms energy: -190.246333 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 5.086 (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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -564.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964394 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -188.109 Base-Backbone interact. energy: -0.453 local terms energy: -216.993754 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -504.966666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.219348 (E_RNA) where: Base-Base interactions energy: -307.238 where: short stacking energy: -163.749 Base-Backbone interact. energy: -1.251 local terms energy: -201.731111 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 5.253 (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: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -552.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766509 (E_RNA) where: Base-Base interactions energy: -346.173 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.421 local terms energy: -206.172198 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -48.053 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -527.279491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398417 (E_RNA) where: Base-Base interactions energy: -340.061 where: short stacking energy: -164.989 Base-Backbone interact. energy: 0.264 local terms energy: -187.601739 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -37.758 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: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -428.090582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.168692 (E_RNA) where: Base-Base interactions energy: -246.899 where: short stacking energy: -119.851 Base-Backbone interact. energy: -2.096 local terms energy: -179.173966 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.061763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.061763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.346747 (E_RNA) where: Base-Base interactions energy: -279.552 where: short stacking energy: -135.553 Base-Backbone interact. energy: -1.722 local terms energy: -146.072771 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -25.362 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: 8 Temperature: 1.250000 Total energy: -367.739531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.739531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830982 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.792 local terms energy: -146.408812 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -15.694 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -367.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.416156 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -101.843 Base-Backbone interact. energy: 2.180 local terms energy: -153.658243 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -23.779 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -356.966741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407041 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -119.219 Base-Backbone interact. energy: 0.030 local terms energy: -137.108858 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 1.440 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -618.450302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.116777 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.486 local terms energy: -224.060218 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 4.666 (S_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: 9 Temperature: 0.950000 Total energy: -546.442727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257331 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.098 local terms energy: -211.930541 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -568.559663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630558 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.122 local terms energy: -198.678829 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -43.876 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -585.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910127 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.649 local terms energy: -204.406940 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -52.221 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: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -532.745802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773661 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -174.331 Base-Backbone interact. energy: -1.771 local terms energy: -189.625982 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -443.494630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879866 (E_RNA) where: Base-Base interactions energy: -273.486 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.909 local terms energy: -169.484844 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -24.608 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -419.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.852387 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.562 local terms energy: -155.348234 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -25.781 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621861 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -121.690 Base-Backbone interact. energy: 0.080 local terms energy: -155.338952 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -24.141 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -380.429299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.429299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514656 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.617 local terms energy: -140.814838 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -15.379 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -363.317673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696507 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.182 local terms energy: -147.103693 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 1.379 (S_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: 10 Temperature: 0.900000 Total energy: -561.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921582 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -199.595 Base-Backbone interact. energy: -0.406 local terms energy: -209.918120 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 3.573 (S_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: 10 Temperature: 0.950000 Total energy: -590.995856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639653 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -177.035 Base-Backbone interact. energy: -0.236 local terms energy: -195.059370 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 4.644 (S_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: 10 Temperature: 1.000000 Total energy: -609.608666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.608666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.898459 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -181.980 Base-Backbone interact. energy: 0.400 local terms energy: -222.928848 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -50.812 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -574.727085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.727085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174808 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -190.257 Base-Backbone interact. energy: -2.004 local terms energy: -203.520000 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -53.073 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -502.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328851 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.261 local terms energy: -190.617924 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -38.963 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -468.770044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.770044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008640 (E_RNA) where: Base-Base interactions energy: -307.628 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.249 local terms energy: -161.131674 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -25.159 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -417.049641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.049641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.399599 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.150 local terms energy: -168.212641 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.034 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -401.230720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.298012 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.268 local terms energy: -147.219096 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -419.225259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.225259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.229778 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -124.464 Base-Backbone interact. energy: -1.726 local terms energy: -148.148964 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -412.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791180 (E_RNA) where: Base-Base interactions energy: -250.086 where: short stacking energy: -126.795 Base-Backbone interact. energy: -1.502 local terms energy: -161.202938 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -25.398 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -564.401448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894265 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -189.786 Base-Backbone interact. energy: -0.604 local terms energy: -211.563857 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -630.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.180312 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -211.460 Base-Backbone interact. energy: -1.970 local terms energy: -226.719190 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -55.275 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -574.785204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534918 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.913 local terms energy: -205.056262 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: 5.750 (S_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: 11 Temperature: 1.050000 Total energy: -599.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235539 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -183.948 Base-Backbone interact. energy: -1.197 local terms energy: -205.371701 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.186 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -523.161425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430156 (E_RNA) where: Base-Base interactions energy: -336.663 where: short stacking energy: -168.984 Base-Backbone interact. energy: 3.385 local terms energy: -190.152835 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.121 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -467.961073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.961073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.003176 (E_RNA) where: Base-Base interactions energy: -306.225 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.653 local terms energy: -161.124907 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -32.005 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.189761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.189761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.612803 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -138.555 Base-Backbone interact. energy: 0.914 local terms energy: -165.719333 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -29.911 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -422.299915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.299915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489982 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.342 local terms energy: -160.519823 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -31.531 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -374.949646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.158156 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -111.764 Base-Backbone interact. energy: -1.474 local terms energy: -137.682892 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -14.756 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -350.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.689451 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -96.667 Base-Backbone interact. energy: 3.230 local terms energy: -144.166286 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -11.349 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -637.046299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.046299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.111982 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -212.837 Base-Backbone interact. energy: -2.692 local terms energy: -228.127619 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -59.532 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -543.461429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823735 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -161.737 Base-Backbone interact. energy: 0.118 local terms energy: -200.477461 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 4.362 (S_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: 12 Temperature: 1.000000 Total energy: -597.389613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649818 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -183.655 Base-Backbone interact. energy: -0.392 local terms energy: -192.420644 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -46.183 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -568.076626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081899 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.700 local terms energy: -202.371688 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 8.005 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -484.576078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772290 (E_RNA) where: Base-Base interactions energy: -308.152 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.814 local terms energy: -175.806187 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -39.701 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -496.661607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103381 (E_RNA) where: Base-Base interactions energy: -315.492 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.120 local terms energy: -181.491362 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -42.751 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -442.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094197 (E_RNA) where: Base-Base interactions energy: -275.007 where: short stacking energy: -132.439 Base-Backbone interact. energy: 0.961 local terms energy: -168.047803 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -454.935201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.935201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.216477 (E_RNA) where: Base-Base interactions energy: -274.677 where: short stacking energy: -122.669 Base-Backbone interact. energy: -0.822 local terms energy: -179.717655 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -28.874 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -370.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608932 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.410 local terms energy: -152.918129 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -7.755 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -372.668318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.015066 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -100.029 Base-Backbone interact. energy: -1.436 local terms energy: -151.417609 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -15.981 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -645.941968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.941968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.305516 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -215.251 Base-Backbone interact. energy: -0.630 local terms energy: -230.887791 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -63.781 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -635.560274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.560274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.925593 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -196.189 Base-Backbone interact. energy: -1.044 local terms energy: -225.634433 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -50.889 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -529.173221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.173221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.162895 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -168.071 Base-Backbone interact. energy: -1.077 local terms energy: -192.928112 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 3.990 (S_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: 13 Temperature: 1.050000 Total energy: -547.748889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581681 (E_RNA) where: Base-Base interactions energy: -350.458 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.541 local terms energy: -202.582869 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 5.833 (S_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: 13 Temperature: 1.100000 Total energy: -493.489601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.746869 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -169.178 Base-Backbone interact. energy: 0.088 local terms energy: -186.479958 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.542 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.599470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925855 (E_RNA) where: Base-Base interactions energy: -286.817 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.193 local terms energy: -193.915835 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -36.098 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -457.965814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.965814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.984864 (E_RNA) where: Base-Base interactions energy: -280.287 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.345 local terms energy: -177.353388 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -404.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.679394 (E_RNA) where: Base-Base interactions energy: -258.143 where: short stacking energy: -133.839 Base-Backbone interact. energy: 2.868 local terms energy: -149.404942 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -24.386 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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -382.285274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.285274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317344 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -102.943 Base-Backbone interact. energy: -1.398 local terms energy: -152.927031 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 1.032 (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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -343.018518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.082891 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.288 local terms energy: -156.058398 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -637.492464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.492464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066216 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -201.618 Base-Backbone interact. energy: -0.789 local terms energy: -218.017974 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -48.255 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -620.635203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.635203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.666175 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.592 local terms energy: -213.886480 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -61.515 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: 14 Temperature: 1.000000 Total energy: -550.451768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.451768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490513 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.151 local terms energy: -205.289990 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 7.039 (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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -551.358341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958703 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -171.958 Base-Backbone interact. energy: -1.340 local terms energy: -189.324151 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 8.600 (S_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: -467.814361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.814361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.006756 (E_RNA) where: Base-Base interactions energy: -290.497 where: short stacking energy: -140.681 Base-Backbone interact. energy: -1.027 local terms energy: -176.482640 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -30.604 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.087419 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.444 local terms energy: -157.357784 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -29.855 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -450.800815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.800815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.816334 (E_RNA) where: Base-Base interactions energy: -290.679 where: short stacking energy: -127.207 Base-Backbone interact. energy: 0.469 local terms energy: -160.606562 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -26.726 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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -386.106091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.106091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161303 (E_RNA) where: Base-Base interactions energy: -236.310 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.645 local terms energy: -149.206192 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -20.953 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -371.893128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.254318 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -111.899 Base-Backbone interact. energy: 0.456 local terms energy: -155.814854 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -15.504 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -334.660652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.660652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.776529 (E_RNA) where: Base-Base interactions energy: -198.491 where: short stacking energy: -91.335 Base-Backbone interact. energy: -1.223 local terms energy: -135.062754 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -10.512 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -687.540837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.540837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.248282 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -225.968 Base-Backbone interact. energy: 0.761 local terms energy: -231.259115 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.707 (S_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: -622.827686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.827686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.827686 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.423 local terms energy: -223.596214 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.000000 Total energy: -525.366658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977543 (E_RNA) where: Base-Base interactions energy: -323.806 where: short stacking energy: -187.787 Base-Backbone interact. energy: -0.655 local terms energy: -206.515990 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 5.611 (S_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: 15 Temperature: 1.050000 Total energy: -549.906096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.906096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966783 (E_RNA) where: Base-Base interactions energy: -348.792 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.760 local terms energy: -207.415240 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -457.713871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.713871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975246 (E_RNA) where: Base-Base interactions energy: -279.297 where: short stacking energy: -133.286 Base-Backbone interact. energy: 1.847 local terms energy: -180.525739 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -31.757 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -469.960328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.696152 (E_RNA) where: Base-Base interactions energy: -297.837 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.041 local terms energy: -172.817979 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.542 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -485.718329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731529 (E_RNA) where: Base-Base interactions energy: -300.783 where: short stacking energy: -148.262 Base-Backbone interact. energy: -2.048 local terms energy: -183.900979 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.013 (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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -397.122516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292897 (E_RNA) where: Base-Base interactions energy: -229.895 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.599 local terms energy: -166.798892 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -25.094 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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -375.593080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.753813 (E_RNA) where: Base-Base interactions energy: -217.865 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.739 local terms energy: -157.149918 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -20.655 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -339.868436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.868436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237344 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -100.147 Base-Backbone interact. energy: 1.523 local terms energy: -133.428553 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -17.113 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: 16 Temperature: 0.900000 Total energy: -693.745877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.745877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.940933 (E_RNA) where: Base-Base interactions energy: -448.465 where: short stacking energy: -222.550 Base-Backbone interact. energy: -1.316 local terms energy: -244.159853 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -67.408 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -635.573820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.573820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.612624 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -204.295 Base-Backbone interact. energy: -0.842 local terms energy: -224.076151 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -562.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809532 (E_RNA) where: Base-Base interactions energy: -357.166 where: short stacking energy: -184.362 Base-Backbone interact. energy: -2.141 local terms energy: -208.501981 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -524.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.561691 (E_RNA) where: Base-Base interactions energy: -337.070 where: short stacking energy: -167.839 Base-Backbone interact. energy: 0.004 local terms energy: -194.495290 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 7.539 (S_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: 16 Temperature: 1.100000 Total energy: -495.589345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.652002 (E_RNA) where: Base-Base interactions energy: -321.349 where: short stacking energy: -146.605 Base-Backbone interact. energy: -1.856 local terms energy: -172.446540 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -42.721 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.765649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077287 (E_RNA) where: Base-Base interactions energy: -316.918 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.679 local terms energy: -171.479700 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -25.302 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.261530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.648622 (E_RNA) where: Base-Base interactions energy: -280.696 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.207 local terms energy: -179.745675 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.196 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: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -404.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799563 (E_RNA) where: Base-Base interactions energy: -234.992 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.333 local terms energy: -170.474553 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 1.168 (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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -354.726406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.726406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.040668 (E_RNA) where: Base-Base interactions energy: -211.326 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.740 local terms energy: -142.974431 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -15.659 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -351.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.147505 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -93.975 Base-Backbone interact. energy: -1.137 local terms energy: -138.913753 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -688.925771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.925771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.171293 (E_RNA) where: Base-Base interactions energy: -456.287 where: short stacking energy: -216.271 Base-Backbone interact. energy: -2.109 local terms energy: -230.775278 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -64.558 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -637.804785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.297917 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -190.274 Base-Backbone interact. energy: -1.824 local terms energy: -227.418101 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -53.087 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -582.704077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658081 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.557 local terms energy: -206.323554 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 6.954 (S_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: 17 Temperature: 1.050000 Total energy: -554.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087762 (E_RNA) where: Base-Base interactions energy: -351.493 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.827 local terms energy: -202.767698 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.162 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -500.131655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080925 (E_RNA) where: Base-Base interactions energy: -325.836 where: short stacking energy: -151.493 Base-Backbone interact. energy: -2.317 local terms energy: -179.927498 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 7.949 (S_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: 17 Temperature: 1.150000 Total energy: -518.419957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863618 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.984 local terms energy: -185.148816 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 1.444 (S_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: 17 Temperature: 1.200000 Total energy: -450.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529384 (E_RNA) where: Base-Base interactions energy: -266.413 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.192 local terms energy: -183.924426 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -31.123 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: 17 Temperature: 1.250000 Total energy: -384.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.567732 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -114.058 Base-Backbone interact. energy: -1.058 local terms energy: -139.169605 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -356.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254715 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -94.031 Base-Backbone interact. energy: 1.429 local terms energy: -147.323986 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.522 (S_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: -368.880151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.880151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.358134 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -86.475 Base-Backbone interact. energy: -1.033 local terms energy: -142.250135 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -21.298 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) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -699.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.837727 (E_RNA) where: Base-Base interactions energy: -461.142 where: short stacking energy: -213.611 Base-Backbone interact. energy: 0.161 local terms energy: -238.857152 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -63.699 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -626.634213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.973300 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -205.228 Base-Backbone interact. energy: -1.854 local terms energy: -215.741733 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -54.431 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -549.225273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.228819 (E_RNA) where: Base-Base interactions energy: -331.203 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.416 local terms energy: -217.609614 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -524.493562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178699 (E_RNA) where: Base-Base interactions energy: -327.460 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.338 local terms energy: -201.380067 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 4.685 (S_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: 18 Temperature: 1.100000 Total energy: -572.665239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690093 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.492 local terms energy: -207.342617 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -510.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.117741 (E_RNA) where: Base-Base interactions energy: -342.999 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.676 local terms energy: -171.442164 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 4.395 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -415.243292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.558774 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.698 local terms energy: -178.999908 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -29.887 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -433.785125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.785125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.887937 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.829 local terms energy: -165.780441 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -25.162 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: 18 Temperature: 1.300000 Total energy: -385.297907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.297907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.700727 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -111.508 Base-Backbone interact. energy: -1.348 local terms energy: -149.293059 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -20.791 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -351.257906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.610571 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -99.254 Base-Backbone interact. energy: -1.323 local terms energy: -139.298767 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -15.554 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -695.128342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.128342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.579590 (E_RNA) where: Base-Base interactions energy: -471.397 where: short stacking energy: -236.173 Base-Backbone interact. energy: -1.085 local terms energy: -223.097805 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -66.276 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -614.010230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.010230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082162 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -195.018 Base-Backbone interact. energy: 0.074 local terms energy: -225.981674 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -55.990 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: 19 Temperature: 1.000000 Total energy: -538.487480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571914 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.294 local terms energy: -189.814623 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -587.015808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411534 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -198.416 Base-Backbone interact. energy: -0.005 local terms energy: -214.114356 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -51.758 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -520.081718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423996 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.312 local terms energy: -180.880081 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 8.342 (S_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: 19 Temperature: 1.150000 Total energy: -531.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552516 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.141 local terms energy: -182.706242 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 5.138 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -436.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995563 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.780 local terms energy: -169.197183 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 1.276 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -414.590932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.590932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.151236 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -127.164 Base-Backbone interact. energy: 0.172 local terms energy: -149.803364 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -383.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492756 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -105.888 Base-Backbone interact. energy: 2.620 local terms energy: -156.849240 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -16.856 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: 19 Temperature: 1.350000 Total energy: -388.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467091 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.477 local terms energy: -146.323527 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -19.627 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -650.716374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.716374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.099909 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -201.736 Base-Backbone interact. energy: -2.406 local terms energy: -224.976161 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -672.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.487531 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.963 local terms energy: -239.924470 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -65.483 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -572.078961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253768 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -170.857 Base-Backbone interact. energy: -1.845 local terms energy: -212.508114 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -44.783 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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -547.335618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562659 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -155.242 Base-Backbone interact. energy: 1.154 local terms energy: -193.375476 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -36.733 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -523.325962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245490 (E_RNA) where: Base-Base interactions energy: -326.324 where: short stacking energy: -151.729 Base-Backbone interact. energy: -2.376 local terms energy: -199.545995 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 4.920 (S_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: 20 Temperature: 1.150000 Total energy: -479.184033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.496701 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -133.842 Base-Backbone interact. energy: -1.174 local terms energy: -191.370726 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 8.313 (S_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: 20 Temperature: 1.200000 Total energy: -441.183310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.183310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302758 (E_RNA) where: Base-Base interactions energy: -290.584 where: short stacking energy: -135.217 Base-Backbone interact. energy: 3.090 local terms energy: -153.809323 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -453.659908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.659908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124331 (E_RNA) where: Base-Base interactions energy: -280.251 where: short stacking energy: -123.604 Base-Backbone interact. energy: 0.458 local terms energy: -174.331239 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -31.809 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -418.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292708 (E_RNA) where: Base-Base interactions energy: -261.257 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.426 local terms energy: -157.609606 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -32.224 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -371.074683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460204 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.561 local terms energy: -149.121662 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -17.540 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -649.997887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.997887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.060582 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -205.961 Base-Backbone interact. energy: -1.754 local terms energy: -231.945266 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -57.312 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -676.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.725379 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -203.967 Base-Backbone interact. energy: -1.483 local terms energy: -222.363844 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -58.526 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -595.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843278 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.674 local terms energy: -206.627294 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -541.143535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344372 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -167.400 Base-Backbone interact. energy: 0.932 local terms energy: -191.431713 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 5.201 (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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.501090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.607804 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -151.280 Base-Backbone interact. energy: -1.119 local terms energy: -186.936897 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -41.635 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: 21 Temperature: 1.150000 Total energy: -471.545138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.545138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673778 (E_RNA) where: Base-Base interactions energy: -296.539 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.956 local terms energy: -174.179612 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -27.574 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -448.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.374349 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.283 local terms energy: -166.421409 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -445.737432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.737432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.793528 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.370 local terms energy: -175.930459 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -32.623 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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -401.889140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.960956 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.321 local terms energy: -144.209265 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -24.344 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -363.351937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.351937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413851 (E_RNA) where: Base-Base interactions energy: -210.166 where: short stacking energy: -109.636 Base-Backbone interact. energy: 0.306 local terms energy: -153.553775 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -702.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.274012 (E_RNA) where: Base-Base interactions energy: -474.953 where: short stacking energy: -219.699 Base-Backbone interact. energy: -1.304 local terms energy: -227.017301 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -63.723 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -626.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000810 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -203.151 Base-Backbone interact. energy: 0.136 local terms energy: -210.245618 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -55.860 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -584.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570770 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.385 local terms energy: -209.162811 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -43.724 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: 22 Temperature: 1.050000 Total energy: -567.093325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717910 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -174.474 Base-Backbone interact. energy: -2.126 local terms energy: -202.751097 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 4.625 (S_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: -499.424693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346153 (E_RNA) where: Base-Base interactions energy: -314.909 where: short stacking energy: -152.004 Base-Backbone interact. energy: 0.743 local terms energy: -186.179795 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.921 (S_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: 22 Temperature: 1.150000 Total energy: -476.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.015318 (E_RNA) where: Base-Base interactions energy: -316.898 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.629 local terms energy: -159.488815 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -29.887 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -454.249881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.249881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.073562 (E_RNA) where: Base-Base interactions energy: -289.431 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.485 local terms energy: -175.157780 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 10.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -405.647840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.647840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.853182 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -133.880 Base-Backbone interact. energy: 5.532 local terms energy: -151.678014 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -22.486 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -384.099484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404846 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -105.805 Base-Backbone interact. energy: 1.366 local terms energy: -154.264035 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -17.855 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -360.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672574 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -98.240 Base-Backbone interact. energy: 0.076 local terms energy: -135.461126 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -8.360 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -705.257232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.257232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440939 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -222.095 Base-Backbone interact. energy: -1.423 local terms energy: -237.577929 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -68.902 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -600.693561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839155 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -185.588 Base-Backbone interact. energy: 0.505 local terms energy: -212.895196 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -52.927 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -606.044755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236355 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -191.424 Base-Backbone interact. energy: -2.410 local terms energy: -202.439713 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -49.450 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -562.446905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016461 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.969 local terms energy: -189.666495 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 4.570 (S_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: -478.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924724 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -147.473 Base-Backbone interact. energy: 0.866 local terms energy: -174.786931 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -475.626163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.626163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869857 (E_RNA) where: Base-Base interactions energy: -293.827 where: short stacking energy: -142.562 Base-Backbone interact. energy: 1.801 local terms energy: -183.843351 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -31.639 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -440.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535922 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.593 local terms energy: -173.120134 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 10.245 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -379.058747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.155792 (E_RNA) where: Base-Base interactions energy: -229.048 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.202 local terms energy: -149.906093 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.975 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -396.001767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.115391 (E_RNA) where: Base-Base interactions energy: -233.271 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.479 local terms energy: -162.365123 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -368.363796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.363796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697573 (E_RNA) where: Base-Base interactions energy: -209.355 where: short stacking energy: -100.005 Base-Backbone interact. energy: -0.718 local terms energy: -158.624268 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -19.605 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -713.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.774824 (E_RNA) where: Base-Base interactions energy: -473.790 where: short stacking energy: -226.530 Base-Backbone interact. energy: -2.898 local terms energy: -237.086957 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -64.068 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: 24 Temperature: 0.950000 Total energy: -603.849853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191026 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.607 local terms energy: -225.272553 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -50.966 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -589.397768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356322 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -209.650 Base-Backbone interact. energy: 1.164 local terms energy: -209.164655 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 4.959 (S_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: 24 Temperature: 1.050000 Total energy: -582.834711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103931 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.965 local terms energy: -197.641260 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -53.956 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -503.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472801 (E_RNA) where: Base-Base interactions energy: -324.354 where: short stacking energy: -154.933 Base-Backbone interact. energy: -2.321 local terms energy: -176.798585 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -481.739300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.739300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800178 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.993 local terms energy: -167.951514 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -30.861 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -459.805517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.416687 (E_RNA) where: Base-Base interactions energy: -278.664 where: short stacking energy: -155.362 Base-Backbone interact. energy: -1.651 local terms energy: -189.102498 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 9.611 (S_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: 24 Temperature: 1.250000 Total energy: -369.240332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.240332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.334053 (E_RNA) where: Base-Base interactions energy: -231.740 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.124 local terms energy: -137.470042 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -14.645 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -379.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632202 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -103.217 Base-Backbone interact. energy: 0.286 local terms energy: -153.344860 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -383.950664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.950664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.619706 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -114.250 Base-Backbone interact. energy: -1.847 local terms energy: -157.557002 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -27.155 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -715.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.991380 (E_RNA) where: Base-Base interactions energy: -476.420 where: short stacking energy: -224.020 Base-Backbone interact. energy: -1.067 local terms energy: -238.504189 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -68.002 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -587.903408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794008 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -189.627 Base-Backbone interact. energy: -1.014 local terms energy: -205.430019 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 4.891 (S_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: 25 Temperature: 1.000000 Total energy: -599.184947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992261 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -180.825 Base-Backbone interact. energy: -2.230 local terms energy: -210.689588 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.807 (S_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: 25 Temperature: 1.050000 Total energy: -561.329570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814903 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -186.604 Base-Backbone interact. energy: 1.058 local terms energy: -200.380075 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -51.938 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -504.505431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.505431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509647 (E_RNA) where: Base-Base interactions energy: -318.307 where: short stacking energy: -155.115 Base-Backbone interact. energy: 0.999 local terms energy: -187.202281 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -38.280 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: 25 Temperature: 1.150000 Total energy: -493.200209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312568 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.954 local terms energy: -175.083249 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -472.296481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.296481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.920169 (E_RNA) where: Base-Base interactions energy: -309.248 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.880 local terms energy: -172.792095 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -431.834195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.834195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.022541 (E_RNA) where: Base-Base interactions energy: -253.626 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.412 local terms energy: -177.984394 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -34.282 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -393.155001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.450972 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.249 local terms energy: -141.830985 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -20.207 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: 25 Temperature: 1.350000 Total energy: -362.422473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994727 (E_RNA) where: Base-Base interactions energy: -228.035 where: short stacking energy: -101.988 Base-Backbone interact. energy: 0.268 local terms energy: -135.227785 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -18.296 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: 26 Temperature: 0.900000 Total energy: -696.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.089627 (E_RNA) where: Base-Base interactions energy: -460.096 where: short stacking energy: -213.165 Base-Backbone interact. energy: -1.131 local terms energy: -235.862153 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.668 (S_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: 26 Temperature: 0.950000 Total energy: -579.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754059 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -182.886 Base-Backbone interact. energy: 0.316 local terms energy: -216.542678 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 5.234 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -614.713237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.713237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.790876 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -199.313 Base-Backbone interact. energy: -1.016 local terms energy: -209.806031 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -53.921 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -557.541978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692637 (E_RNA) where: Base-Base interactions energy: -346.647 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.215 local terms energy: -210.830542 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -50.191 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -522.892640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.892640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930796 (E_RNA) where: Base-Base interactions energy: -355.773 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.542 local terms energy: -166.615812 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -31.114 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -503.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.676882 (E_RNA) where: Base-Base interactions energy: -315.723 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.506 local terms energy: -188.447776 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -37.073 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159899 (E_RNA) where: Base-Base interactions energy: -311.257 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.076 local terms energy: -164.827191 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 9.134 (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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -407.152530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.343805 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.709 local terms energy: -157.501218 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -19.827 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -387.182873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.182873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769984 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -97.801 Base-Backbone interact. energy: 0.486 local terms energy: -162.792806 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.587 (S_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: 26 Temperature: 1.350000 Total energy: -374.614850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656814 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -102.129 Base-Backbone interact. energy: -1.794 local terms energy: -134.005880 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -696.536536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.395251 (E_RNA) where: Base-Base interactions energy: -462.234 where: short stacking energy: -203.419 Base-Backbone interact. energy: -1.202 local terms energy: -233.959147 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -57.821 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -627.860338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.860338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.967762 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -202.694 Base-Backbone interact. energy: -1.158 local terms energy: -213.988087 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -53.058 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -571.981018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595911 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.216 local terms energy: -216.176810 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 4.615 (S_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: 27 Temperature: 1.050000 Total energy: -589.091116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156296 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -174.883 Base-Backbone interact. energy: 1.843 local terms energy: -193.827076 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -38.519 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -528.750237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897909 (E_RNA) where: Base-Base interactions energy: -333.378 where: short stacking energy: -146.082 Base-Backbone interact. energy: -1.996 local terms energy: -193.523993 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -35.820 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -480.958023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.573479 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.413 local terms energy: -164.386686 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.615 (S_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: -468.679450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530518 (E_RNA) where: Base-Base interactions energy: -307.163 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.027 local terms energy: -170.339865 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -430.319798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539080 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -124.554 Base-Backbone interact. energy: -1.124 local terms energy: -174.905979 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -32.656 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.514636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.514636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.859587 (E_RNA) where: Base-Base interactions energy: -240.099 where: short stacking energy: -123.258 Base-Backbone interact. energy: 0.824 local terms energy: -163.584448 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -23.394 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -361.418755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.418755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.466759 (E_RNA) where: Base-Base interactions energy: -210.551 where: short stacking energy: -102.366 Base-Backbone interact. energy: 0.856 local terms energy: -151.770857 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -689.916695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.207637 (E_RNA) where: Base-Base interactions energy: -470.675 where: short stacking energy: -212.587 Base-Backbone interact. energy: -1.164 local terms energy: -218.369255 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -65.061 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -620.800079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.113554 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.405 local terms energy: -220.533803 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -59.730 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -598.801389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112666 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -194.736 Base-Backbone interact. energy: 1.759 local terms energy: -198.858053 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.015 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -537.509205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925401 (E_RNA) where: Base-Base interactions energy: -344.843 where: short stacking energy: -170.539 Base-Backbone interact. energy: 2.157 local terms energy: -200.239545 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 5.416 (S_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: 28 Temperature: 1.100000 Total energy: -525.291202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539769 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.215 local terms energy: -190.184154 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.611 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -472.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106312 (E_RNA) where: Base-Base interactions energy: -294.272 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.719 local terms energy: -178.115664 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -21.837 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -453.336186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.336186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735337 (E_RNA) where: Base-Base interactions energy: -284.547 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.421 local terms energy: -177.766440 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -402.191316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.934127 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.235 local terms energy: -147.065891 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.743 (S_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: 28 Temperature: 1.300000 Total energy: -369.143286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205726 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -96.206 Base-Backbone interact. energy: -2.067 local terms energy: -143.496196 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -13.797 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: 28 Temperature: 1.350000 Total energy: -354.886211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.886211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.983301 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -110.997 Base-Backbone interact. energy: -1.491 local terms energy: -133.704455 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -14.896 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -697.221078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.221078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.828346 (E_RNA) where: Base-Base interactions energy: -471.637 where: short stacking energy: -213.681 Base-Backbone interact. energy: -2.543 local terms energy: -223.648929 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -63.583 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -590.929037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421389 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.626 local terms energy: -201.289928 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -51.029 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -587.933851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041456 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -174.021 Base-Backbone interact. energy: 1.292 local terms energy: -199.793589 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -542.303545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303243 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -166.049 Base-Backbone interact. energy: 1.321 local terms energy: -204.560284 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -538.481949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.481949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894706 (E_RNA) where: Base-Base interactions energy: -346.325 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.121 local terms energy: -192.448950 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -40.414 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -481.429060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954267 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.760 local terms energy: -181.677836 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -40.344 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -412.091283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.091283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.079426 (E_RNA) where: Base-Base interactions energy: -266.802 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.819 local terms energy: -152.458521 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 7.988 (S_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: 29 Temperature: 1.250000 Total energy: -386.627888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.809955 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -117.750 Base-Backbone interact. energy: 0.658 local terms energy: -147.539730 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -30.398 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -408.195083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.195083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.338262 (E_RNA) where: Base-Base interactions energy: -245.294 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.902 local terms energy: -162.142360 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -28.199 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -337.957323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.957323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.519220 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -88.186 Base-Backbone interact. energy: 0.742 local terms energy: -134.734270 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -9.078 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -691.892322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.307037 (E_RNA) where: Base-Base interactions energy: -460.938 where: short stacking energy: -216.707 Base-Backbone interact. energy: -1.262 local terms energy: -230.106761 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -61.318 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.908907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076494 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -189.160 Base-Backbone interact. energy: -1.044 local terms energy: -207.319357 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.814 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -590.772336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910053 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -171.558 Base-Backbone interact. energy: -1.119 local terms energy: -195.976789 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -39.391 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254829 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -181.843 Base-Backbone interact. energy: -0.219 local terms energy: -202.009518 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -567.149601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250010 (E_RNA) where: Base-Base interactions energy: -365.288 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.438 local terms energy: -201.523362 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -53.948 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -481.809923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974327 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.163 local terms energy: -170.679053 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -26.012 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -398.502991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041296 (E_RNA) where: Base-Base interactions energy: -221.059 where: short stacking energy: -105.814 Base-Backbone interact. energy: -0.332 local terms energy: -177.650165 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -26.554 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -406.612589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.612589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.032626 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.366 local terms energy: -150.031498 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 9.420 (S_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: 30 Temperature: 1.300000 Total energy: -378.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.594449 (E_RNA) where: Base-Base interactions energy: -215.082 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.324 local terms energy: -163.188470 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -19.937 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -361.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277556 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -95.597 Base-Backbone interact. energy: 0.036 local terms energy: -153.313258 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -21.026 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -683.069510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.069510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.219463 (E_RNA) where: Base-Base interactions energy: -464.414 where: short stacking energy: -211.650 Base-Backbone interact. energy: -1.298 local terms energy: -217.507425 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -61.679 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -608.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.831759 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.771 local terms energy: -187.054435 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -41.776 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -587.272824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334840 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.488 local terms energy: -209.544809 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -54.085 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -585.273143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.273143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635285 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -177.242 Base-Backbone interact. energy: 0.757 local terms energy: -210.872784 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -50.741 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -518.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220048 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.824 local terms energy: -195.847279 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 5.918 (S_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: 31 Temperature: 1.150000 Total energy: -509.584345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.584345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124003 (E_RNA) where: Base-Base interactions energy: -315.696 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.335 local terms energy: -194.093366 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -41.046 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -414.875375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.875375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.428819 (E_RNA) where: Base-Base interactions energy: -237.877 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.972 local terms energy: -176.580190 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -28.045 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -419.077976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.077976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.534414 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.401 local terms energy: -164.428981 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -31.253 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -410.157282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.157282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.362301 (E_RNA) where: Base-Base interactions energy: -273.438 where: short stacking energy: -113.032 Base-Backbone interact. energy: -1.207 local terms energy: -149.717334 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -368.099183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292304 (E_RNA) where: Base-Base interactions energy: -229.764 where: short stacking energy: -98.873 Base-Backbone interact. energy: -1.820 local terms energy: -136.708021 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -685.710415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.710415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.826655 (E_RNA) where: Base-Base interactions energy: -455.858 where: short stacking energy: -205.892 Base-Backbone interact. energy: -1.494 local terms energy: -228.474364 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -60.347 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -630.929088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.929088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.807333 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -186.682 Base-Backbone interact. energy: -1.218 local terms energy: -215.035134 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -591.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785870 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -178.577 Base-Backbone interact. energy: -1.654 local terms energy: -200.805917 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -46.393 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -583.609041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815864 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -180.081 Base-Backbone interact. energy: -1.014 local terms energy: -209.930608 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -48.931 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -519.717622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501130 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.128 local terms energy: -204.009327 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.203 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -492.321703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.356226 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -156.164 Base-Backbone interact. energy: 6.141 local terms energy: -167.287186 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 9.035 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -430.806935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.806935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.252112 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.734 local terms energy: -165.612725 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -30.504 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -421.332175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.433844 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -120.828 Base-Backbone interact. energy: 0.280 local terms energy: -165.860677 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -380.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291402 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.178 local terms energy: -164.394241 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 1.574 (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: 32 Temperature: 1.350000 Total energy: -326.414889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.414889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.109269 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.569 local terms energy: -142.033390 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 12.694 (S_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: -690.200744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.200744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.501980 (E_RNA) where: Base-Base interactions energy: -471.605 where: short stacking energy: -216.409 Base-Backbone interact. energy: 0.067 local terms energy: -218.963834 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -56.620 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: 33 Temperature: 0.950000 Total energy: -625.335836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.335836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.488618 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -172.155 Base-Backbone interact. energy: 0.416 local terms energy: -216.846303 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -41.750 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: 33 Temperature: 1.000000 Total energy: -605.671799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.911500 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -189.589 Base-Backbone interact. energy: -1.172 local terms energy: -220.632569 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -60.462 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -567.605557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694454 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -177.814 Base-Backbone interact. energy: 0.042 local terms energy: -213.035117 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -522.150411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.150411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241831 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -181.306 Base-Backbone interact. energy: -1.017 local terms energy: -189.625923 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -42.142 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: 33 Temperature: 1.150000 Total energy: -502.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.295016 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -153.530 Base-Backbone interact. energy: -1.155 local terms energy: -205.579915 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 7.685 (S_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: 33 Temperature: 1.200000 Total energy: -391.214499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.214499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664237 (E_RNA) where: Base-Base interactions energy: -229.691 where: short stacking energy: -116.161 Base-Backbone interact. energy: 0.585 local terms energy: -162.557903 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -26.648 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -388.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647625 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.190 local terms energy: -172.327223 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -384.182953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.233913 (E_RNA) where: Base-Base interactions energy: -232.855 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.625 local terms energy: -150.754471 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -32.494 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -313.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.819273 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -89.641 Base-Backbone interact. energy: -1.757 local terms energy: -134.412483 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -13.272 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -633.928557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.928557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.006265 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -184.750 Base-Backbone interact. energy: 0.691 local terms energy: -203.696458 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -46.712 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: 34 Temperature: 0.950000 Total energy: -680.600169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.600169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.957279 (E_RNA) where: Base-Base interactions energy: -449.888 where: short stacking energy: -200.731 Base-Backbone interact. energy: -2.006 local terms energy: -229.063257 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -57.987 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -582.875694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875694 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -189.254 Base-Backbone interact. energy: -0.209 local terms energy: -205.421478 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.050000 Total energy: -558.043415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124922 (E_RNA) where: Base-Base interactions energy: -360.820 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.679 local terms energy: -196.626277 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -508.620542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703243 (E_RNA) where: Base-Base interactions energy: -319.919 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.412 local terms energy: -196.372553 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 8.083 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -476.790761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093945 (E_RNA) where: Base-Base interactions energy: -312.666 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.257 local terms energy: -164.171741 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -21.723 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -425.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.161679 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -109.178 Base-Backbone interact. energy: 2.113 local terms energy: -177.025372 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -382.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.388971 (E_RNA) where: Base-Base interactions energy: -239.448 where: short stacking energy: -118.561 Base-Backbone interact. energy: 0.159 local terms energy: -144.099688 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -383.526377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.626280 (E_RNA) where: Base-Base interactions energy: -244.501 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.698 local terms energy: -138.427503 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -332.490485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.490485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.112667 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.257 local terms energy: -136.498907 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -16.671 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: 35 Temperature: 0.900000 Total energy: -642.055678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.055678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.454215 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -195.742 Base-Backbone interact. energy: -1.137 local terms energy: -212.949137 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -50.445 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -681.262839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.262839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.283675 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -223.365 Base-Backbone interact. energy: -1.492 local terms energy: -231.144071 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -63.755 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: 35 Temperature: 1.000000 Total energy: -611.311570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.311570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638311 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.534 local terms energy: -206.854249 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -55.217 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -538.729403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.826593 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.970 local terms energy: -184.606612 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -41.700 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -509.287533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357991 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.252 local terms energy: -189.068840 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 9.070 (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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -479.166514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361377 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.243 local terms energy: -162.977271 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -28.568 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -463.472973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840932 (E_RNA) where: Base-Base interactions energy: -280.740 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.361 local terms energy: -182.739898 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -32.322 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -413.730672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.001656 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.797 local terms energy: -153.143299 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -26.350 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -375.310188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.310188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.965952 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.359 local terms energy: -140.747677 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -25.102 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -330.234508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.234508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.279616 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.978 local terms energy: -129.358722 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -687.970694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.970694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.120097 (E_RNA) where: Base-Base interactions energy: -456.302 where: short stacking energy: -222.269 Base-Backbone interact. energy: -0.930 local terms energy: -230.887163 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -66.093 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -612.709043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.709043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.829205 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -170.432 Base-Backbone interact. energy: -2.241 local terms energy: -190.299634 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -37.060 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.406644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449644 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -183.378 Base-Backbone interact. energy: 1.523 local terms energy: -221.305348 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -56.210 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -537.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637185 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -160.821 Base-Backbone interact. energy: -1.003 local terms energy: -193.453533 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -496.169403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040201 (E_RNA) where: Base-Base interactions energy: -321.086 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.347 local terms energy: -183.607332 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 8.871 (S_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: 36 Temperature: 1.150000 Total energy: -499.635550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.635550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826511 (E_RNA) where: Base-Base interactions energy: -334.526 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.424 local terms energy: -164.876292 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -30.065 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -456.642076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.642076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.988153 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.906 local terms energy: -177.194919 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -44.775 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: 36 Temperature: 1.250000 Total energy: -427.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.599751 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.666 local terms energy: -157.747261 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -23.299 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -356.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.625403 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -117.272 Base-Backbone interact. energy: -1.505 local terms energy: -138.963614 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 1.741 (S_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: 36 Temperature: 1.350000 Total energy: -339.924299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042586 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.031 local terms energy: -145.675200 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 2.118 (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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -680.652794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.652794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.862272 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -212.758 Base-Backbone interact. energy: -1.423 local terms energy: -233.915681 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -64.420 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -630.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.376112 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -162.592 Base-Backbone interact. energy: -2.118 local terms energy: -195.704588 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -41.596 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: 37 Temperature: 1.000000 Total energy: -613.498409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525506 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -197.487 Base-Backbone interact. energy: -0.802 local terms energy: -209.403126 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -555.150986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130868 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -185.177 Base-Backbone interact. energy: -1.098 local terms energy: -201.453994 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -507.801856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221693 (E_RNA) where: Base-Base interactions energy: -329.449 where: short stacking energy: -159.307 Base-Backbone interact. energy: 1.480 local terms energy: -180.252930 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.166 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -471.684672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820065 (E_RNA) where: Base-Base interactions energy: -298.684 where: short stacking energy: -150.364 Base-Backbone interact. energy: 0.735 local terms energy: -173.870687 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -35.115 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: 37 Temperature: 1.200000 Total energy: -444.669926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812289 (E_RNA) where: Base-Base interactions energy: -273.669 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.084 local terms energy: -171.059747 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -36.723 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -405.111732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.111732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346529 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.279 local terms energy: -162.646706 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -27.755 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -386.676404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.676404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681658 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.926 local terms energy: -153.831328 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -325.342641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.342641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.020232 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -93.577 Base-Backbone interact. energy: 0.894 local terms energy: -132.467307 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -5.791 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -654.922026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.922026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.940188 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -183.042 Base-Backbone interact. energy: -2.085 local terms energy: -209.036335 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -45.286 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -661.973725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.973725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.431645 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -206.144 Base-Backbone interact. energy: -0.808 local terms energy: -228.574076 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -64.087 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: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -610.921999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158308 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -201.294 Base-Backbone interact. energy: 3.231 local terms energy: -208.751914 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -58.849 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -562.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670473 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.413 local terms energy: -190.160971 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -542.022522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.191244 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -161.021 Base-Backbone interact. energy: 0.066 local terms energy: -191.553332 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -493.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380624 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.925 local terms energy: -180.210674 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -39.402 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -424.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.941800 (E_RNA) where: Base-Base interactions energy: -276.016 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.374 local terms energy: -148.551669 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -421.895373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.895373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945134 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -134.186 Base-Backbone interact. energy: 1.455 local terms energy: -167.122907 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -32.001 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -371.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.565262 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -109.238 Base-Backbone interact. energy: -1.037 local terms energy: -148.311359 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 3.274 (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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -347.962876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.050835 (E_RNA) where: Base-Base interactions energy: -203.628 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.531 local terms energy: -143.891800 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -25.310 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -678.169372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.296010 (E_RNA) where: Base-Base interactions energy: -474.396 where: short stacking energy: -198.866 Base-Backbone interact. energy: -1.922 local terms energy: -201.978136 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -45.314 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -616.334483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595488 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -196.646 Base-Backbone interact. energy: 0.960 local terms energy: -206.006419 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.184 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -669.897146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.897146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.929663 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -209.754 Base-Backbone interact. energy: -1.749 local terms energy: -235.014086 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -554.384254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.384254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519531 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.499 local terms energy: -200.095440 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 8.135 (S_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: 39 Temperature: 1.100000 Total energy: -549.590603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107033 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.491 local terms energy: -190.730963 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -41.657 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -486.511888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.511888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.625424 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -157.449 Base-Backbone interact. energy: 1.909 local terms energy: -181.607060 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -38.801 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -436.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.788238 (E_RNA) where: Base-Base interactions energy: -267.118 where: short stacking energy: -124.183 Base-Backbone interact. energy: 0.291 local terms energy: -169.961172 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -26.071 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -386.232548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.232548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.411444 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.672 local terms energy: -147.246183 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -360.798094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.798094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.211070 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -103.584 Base-Backbone interact. energy: -1.863 local terms energy: -154.914294 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -19.158 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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -315.325919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.391708 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.843 local terms energy: -120.403736 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -5.749 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: 40 Temperature: 0.900000 Total energy: -664.481634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.481634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.563138 (E_RNA) where: Base-Base interactions energy: -457.182 where: short stacking energy: -188.484 Base-Backbone interact. energy: -1.007 local terms energy: -206.373832 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -39.813 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: 40 Temperature: 0.950000 Total energy: -630.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.301963 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -195.309 Base-Backbone interact. energy: -0.161 local terms energy: -212.007559 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -50.610 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -654.459833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.459833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.536973 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -210.443 Base-Backbone interact. energy: -0.676 local terms energy: -208.624540 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -55.711 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -582.285450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079632 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -190.576 Base-Backbone interact. energy: -0.503 local terms energy: -208.856065 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 9.794 (S_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: -552.717535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919630 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.335 local terms energy: -185.922764 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -41.530 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: 40 Temperature: 1.150000 Total energy: -514.337159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.775541 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -155.941 Base-Backbone interact. energy: -2.429 local terms energy: -199.457556 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -43.971 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -457.590918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.590918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.800307 (E_RNA) where: Base-Base interactions energy: -292.025 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.701 local terms energy: -165.073896 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -25.882 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -399.545827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.545827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.958948 (E_RNA) where: Base-Base interactions energy: -243.104 where: short stacking energy: -110.172 Base-Backbone interact. energy: 0.259 local terms energy: -157.114217 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -23.416 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -368.495056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120006 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.334 local terms energy: -152.835938 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 1.625 (S_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: -357.096874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.096874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641478 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -109.487 Base-Backbone interact. energy: 1.086 local terms energy: -143.790237 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -21.236 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -653.332351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.332351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.358292 (E_RNA) where: Base-Base interactions energy: -460.773 where: short stacking energy: -187.839 Base-Backbone interact. energy: -0.413 local terms energy: -192.172552 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.165 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -704.608003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.685401 (E_RNA) where: Base-Base interactions energy: -464.703 where: short stacking energy: -225.423 Base-Backbone interact. energy: -2.509 local terms energy: -237.473837 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -62.668 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -612.694293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.694293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964367 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -185.409 Base-Backbone interact. energy: -1.152 local terms energy: -205.291950 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -45.117 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -570.627450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820133 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -174.932 Base-Backbone interact. energy: -1.441 local terms energy: -199.590410 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -49.042 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -552.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872530 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.785 local terms energy: -197.265821 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -482.098453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222845 (E_RNA) where: Base-Base interactions energy: -301.508 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.645 local terms energy: -180.069139 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -35.710 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -435.552636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.552636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.730374 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.466 local terms energy: -176.836207 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -29.898 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -386.500858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.500858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.265334 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -123.031 Base-Backbone interact. energy: 0.849 local terms energy: -160.091322 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -28.508 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -336.870938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390033 (E_RNA) where: Base-Base interactions energy: -206.637 where: short stacking energy: -98.196 Base-Backbone interact. energy: -1.497 local terms energy: -131.256973 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 2.519 (S_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: -346.586208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.586208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.001467 (E_RNA) where: Base-Base interactions energy: -219.511 where: short stacking energy: -102.154 Base-Backbone interact. energy: 2.696 local terms energy: -130.186239 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -21.236 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -706.781080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.781080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.901728 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -220.743 Base-Backbone interact. energy: -2.562 local terms energy: -233.042989 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -62.387 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -648.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.999345 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.179 local terms energy: -206.496818 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -49.179 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -592.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587634 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -189.252 Base-Backbone interact. energy: -0.476 local terms energy: -203.367670 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -593.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970814 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -183.341 Base-Backbone interact. energy: -0.779 local terms energy: -204.904998 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -46.150 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -574.934228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391002 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -169.619 Base-Backbone interact. energy: -2.071 local terms energy: -178.661056 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -505.116005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287802 (E_RNA) where: Base-Base interactions energy: -309.131 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.621 local terms energy: -195.535705 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -42.421 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -407.066851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.066851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.238439 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.327 local terms energy: -153.009352 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -25.783 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -448.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.694089 (E_RNA) where: Base-Base interactions energy: -293.052 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.585 local terms energy: -155.057657 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -31.412 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -392.353013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498517 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -116.206 Base-Backbone interact. energy: 0.525 local terms energy: -144.670699 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -18.702 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -341.766475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.988291 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.554 local terms energy: -140.923723 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -12.780 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -722.955125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.955125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.963277 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -228.015 Base-Backbone interact. energy: -1.657 local terms energy: -242.043375 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -66.498 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -631.285114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.398368 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -186.895 Base-Backbone interact. energy: -1.580 local terms energy: -196.610717 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -41.570 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: 43 Temperature: 1.000000 Total energy: -605.360882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808722 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -187.868 Base-Backbone interact. energy: -0.960 local terms energy: -221.191250 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -59.385 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -603.583082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181188 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -183.139 Base-Backbone interact. energy: -0.178 local terms energy: -208.115815 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 7.598 (S_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: -567.236257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335135 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.579 local terms energy: -203.265259 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -50.581 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -508.044108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356795 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.679 local terms energy: -175.642889 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -33.345 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -413.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.341367 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.035 local terms energy: -142.524232 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -17.702 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -380.632894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.632894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.832937 (E_RNA) where: Base-Base interactions energy: -225.239 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.391 local terms energy: -155.202981 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -24.520 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -435.888117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.888117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.960011 (E_RNA) where: Base-Base interactions energy: -267.919 where: short stacking energy: -123.832 Base-Backbone interact. energy: -1.147 local terms energy: -166.894356 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -29.704 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -358.862026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707842 (E_RNA) where: Base-Base interactions energy: -205.849 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.531 local terms energy: -153.327903 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -20.670 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -709.516881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.516881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.526348 (E_RNA) where: Base-Base interactions energy: -480.670 where: short stacking energy: -230.046 Base-Backbone interact. energy: -1.824 local terms energy: -227.032073 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -66.441 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: 44 Temperature: 0.950000 Total energy: -631.251017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.251017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.377342 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -177.404 Base-Backbone interact. energy: -2.381 local terms energy: -201.463064 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -603.298033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915419 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -191.300 Base-Backbone interact. energy: 0.481 local terms energy: -225.614142 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.617 (S_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: 44 Temperature: 1.050000 Total energy: -600.286467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810205 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -195.922 Base-Backbone interact. energy: -0.756 local terms energy: -195.411916 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 8.524 (S_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: 44 Temperature: 1.100000 Total energy: -576.361435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050883 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.415 local terms energy: -202.018471 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.689 (S_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: 44 Temperature: 1.150000 Total energy: -481.177133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.607765 (E_RNA) where: Base-Base interactions energy: -300.288 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.771 local terms energy: -182.090993 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -33.771 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -415.631344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.631344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.076541 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.946 local terms energy: -152.667348 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -29.647 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -393.394866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.394866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.742497 (E_RNA) where: Base-Base interactions energy: -241.049 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.450 local terms energy: -152.243646 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -27.308 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: 44 Temperature: 1.300000 Total energy: -390.191857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241254 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.208 local terms energy: -149.324664 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -351.000478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.000478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.584019 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.562 local terms energy: -137.442516 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.755 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -726.556323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.556323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.744854 (E_RNA) where: Base-Base interactions energy: -492.922 where: short stacking energy: -221.468 Base-Backbone interact. energy: 0.033 local terms energy: -233.855803 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -66.137 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: 45 Temperature: 0.950000 Total energy: -646.283944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.283944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.304833 (E_RNA) where: Base-Base interactions energy: -446.441 where: short stacking energy: -187.136 Base-Backbone interact. energy: -2.192 local terms energy: -197.672006 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -601.461179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096604 (E_RNA) where: Base-Base interactions energy: -377.866 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.265 local terms energy: -223.966284 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.635 (S_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: 45 Temperature: 1.050000 Total energy: -586.649008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577838 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -176.278 Base-Backbone interact. energy: -2.078 local terms energy: -191.103692 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 6.929 (S_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: 45 Temperature: 1.100000 Total energy: -573.673337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228767 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -191.289 Base-Backbone interact. energy: -0.813 local terms energy: -190.881881 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -52.305 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -483.950234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587759 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -132.473 Base-Backbone interact. energy: -1.445 local terms energy: -187.872336 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.638 (S_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: 45 Temperature: 1.200000 Total energy: -402.449751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.449751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.565735 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.147 local terms energy: -151.532981 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -27.576 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -393.616535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.756270 (E_RNA) where: Base-Base interactions energy: -234.710 where: short stacking energy: -115.953 Base-Backbone interact. energy: -2.107 local terms energy: -156.939722 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -23.615 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -390.519633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244193 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.966 local terms energy: -148.157581 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -360.478879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.506265 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -105.193 Base-Backbone interact. energy: 2.437 local terms energy: -131.229538 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -719.086780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.158824 (E_RNA) where: Base-Base interactions energy: -484.675 where: short stacking energy: -223.419 Base-Backbone interact. energy: -2.301 local terms energy: -232.183286 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -60.895 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -629.938575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.938575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.235988 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.019 local terms energy: -197.359078 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -39.878 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -603.146915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246216 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.768 local terms energy: -218.666831 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 9.099 (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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -577.072743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216076 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -201.975 Base-Backbone interact. energy: -0.435 local terms energy: -190.132788 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -55.726 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -531.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831367 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -168.056 Base-Backbone interact. energy: 0.505 local terms energy: -200.677201 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -49.472 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -446.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.436088 (E_RNA) where: Base-Base interactions energy: -271.267 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.420 local terms energy: -174.748492 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -28.292 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -400.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.787903 (E_RNA) where: Base-Base interactions energy: -225.754 where: short stacking energy: -117.723 Base-Backbone interact. energy: -1.593 local terms energy: -173.440503 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -21.302 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: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -372.762005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149581 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -105.005 Base-Backbone interact. energy: 0.601 local terms energy: -151.357478 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -20.385 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: 46 Temperature: 1.300000 Total energy: -407.241490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135688 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.475 local terms energy: -161.511863 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -338.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728453 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -97.430 Base-Backbone interact. energy: 1.617 local terms energy: -125.478561 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -15.851 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -716.690980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.690980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.729025 (E_RNA) where: Base-Base interactions energy: -480.688 where: short stacking energy: -227.606 Base-Backbone interact. energy: -0.808 local terms energy: -235.233049 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -69.267 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -644.958410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.958410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.011505 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -214.578 Base-Backbone interact. energy: -2.046 local terms energy: -234.911183 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 8.053 (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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -632.493133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.493133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.533203 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -183.432 Base-Backbone interact. energy: -1.686 local terms energy: -206.066449 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -547.079860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.079860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272283 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.305 local terms energy: -197.877992 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -40.620 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -533.303209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.414463 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.362 local terms energy: -167.242420 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -36.214 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -450.001653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.001653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.192153 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.324 local terms energy: -166.306966 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -27.728 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: 47 Temperature: 1.200000 Total energy: -427.583813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620887 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.427 local terms energy: -173.674817 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -433.131116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.131116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.809139 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -129.547 Base-Backbone interact. energy: 1.414 local terms energy: -179.661115 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -35.052 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -366.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.484866 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.555 local terms energy: -154.245246 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -16.738 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -380.028163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547996 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -109.567 Base-Backbone interact. energy: 0.025 local terms energy: -150.325356 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -724.013792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.050955 (E_RNA) where: Base-Base interactions energy: -500.250 where: short stacking energy: -227.567 Base-Backbone interact. energy: 0.487 local terms energy: -224.288123 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -643.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.284029 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -205.238 Base-Backbone interact. energy: -0.637 local terms energy: -228.046963 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -628.837817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.837817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.028557 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.258 local terms energy: -197.751616 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -46.420 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976496 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.038 local terms energy: -205.291780 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -43.482 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -514.382860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.730958 (E_RNA) where: Base-Base interactions energy: -328.873 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.825 local terms energy: -185.032978 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -37.855 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -502.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544332 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -146.342 Base-Backbone interact. energy: -1.216 local terms energy: -158.964683 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -29.430 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -471.398158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.398158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.488862 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.530 local terms energy: -181.100854 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -33.770 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -407.630009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.643858 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.743 local terms energy: -168.509103 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -30.873 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -392.812351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872142 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.883 local terms energy: -142.069424 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -377.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.123833 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -102.968 Base-Backbone interact. energy: 1.054 local terms energy: -155.989241 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -700.695360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.695360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.739617 (E_RNA) where: Base-Base interactions energy: -474.833 where: short stacking energy: -224.413 Base-Backbone interact. energy: -1.812 local terms energy: -224.094702 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -61.275 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -635.545732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.545732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.689475 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -184.732 Base-Backbone interact. energy: 0.622 local terms energy: -201.645401 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -44.777 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -602.420336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543966 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -190.765 Base-Backbone interact. energy: -0.854 local terms energy: -212.420248 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 9.124 (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: 49 Temperature: 1.050000 Total energy: -520.867097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.219848 (E_RNA) where: Base-Base interactions energy: -326.599 where: short stacking energy: -157.796 Base-Backbone interact. energy: -1.442 local terms energy: -193.178829 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -40.345 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -509.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.816434 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -168.187 Base-Backbone interact. energy: -1.145 local terms energy: -181.905074 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -39.069 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -470.015436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.015436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.149839 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.419 local terms energy: -168.902763 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -33.153 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -468.331938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090717 (E_RNA) where: Base-Base interactions energy: -286.132 where: short stacking energy: -128.505 Base-Backbone interact. energy: -1.378 local terms energy: -181.580566 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -443.384933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.631881 (E_RNA) where: Base-Base interactions energy: -294.459 where: short stacking energy: -141.514 Base-Backbone interact. energy: 3.106 local terms energy: -152.277925 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -27.898 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -408.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.795845 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.252 local terms energy: -162.810112 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -19.330 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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -371.445128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.445128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.516188 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.805 local terms energy: -154.933141 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -16.681 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -712.137407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.183289 (E_RNA) where: Base-Base interactions energy: -471.649 where: short stacking energy: -232.277 Base-Backbone interact. energy: -2.567 local terms energy: -237.967124 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -64.797 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -662.053810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.053810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.121546 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -197.950 Base-Backbone interact. energy: -1.867 local terms energy: -217.120014 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -51.591 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -620.258085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.849584 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -215.250 Base-Backbone interact. energy: -0.435 local terms energy: -212.358047 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 13.591 (S_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: 50 Temperature: 1.050000 Total energy: -544.682162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198730 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -177.422 Base-Backbone interact. energy: 0.035 local terms energy: -194.454898 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -52.537 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -478.497423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.497423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.559307 (E_RNA) where: Base-Base interactions energy: -298.868 where: short stacking energy: -142.474 Base-Backbone interact. energy: -1.988 local terms energy: -177.703941 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -27.061 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: 50 Temperature: 1.150000 Total energy: -508.803700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839099 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.359 local terms energy: -191.467342 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -39.228 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.126007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770796 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.690 local terms energy: -175.720652 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -33.029 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -456.072299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.072299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.369666 (E_RNA) where: Base-Base interactions energy: -281.322 where: short stacking energy: -135.970 Base-Backbone interact. energy: 2.446 local terms energy: -177.493416 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -39.906 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -406.035232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.035232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.067253 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -117.645 Base-Backbone interact. energy: 0.167 local terms energy: -138.075860 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -17.575 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -376.442419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.442419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.518475 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.473 local terms energy: -156.465016 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -709.584258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.584258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.655125 (E_RNA) where: Base-Base interactions energy: -462.365 where: short stacking energy: -224.800 Base-Backbone interact. energy: -2.852 local terms energy: -244.437529 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -65.148 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: 51 Temperature: 0.950000 Total energy: -620.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.008623 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -191.761 Base-Backbone interact. energy: -0.677 local terms energy: -211.825102 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 7.541 (S_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: 51 Temperature: 1.000000 Total energy: -635.357903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.357903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483685 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -186.638 Base-Backbone interact. energy: -0.737 local terms energy: -201.843097 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -47.496 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -543.766804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839317 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.031 local terms energy: -204.693850 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -480.394982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.394982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740310 (E_RNA) where: Base-Base interactions energy: -281.234 where: short stacking energy: -131.465 Base-Backbone interact. energy: -1.715 local terms energy: -197.791529 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -33.115 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -496.517550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.957362 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -157.839 Base-Backbone interact. energy: 0.666 local terms energy: -181.381506 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -40.512 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -457.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119667 (E_RNA) where: Base-Base interactions energy: -289.628 where: short stacking energy: -126.927 Base-Backbone interact. energy: 0.087 local terms energy: -168.579069 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -30.201 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -447.772519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.986067 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.899 local terms energy: -162.565600 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -25.970 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -390.565990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.565990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.880301 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -111.228 Base-Backbone interact. energy: 1.161 local terms energy: -147.718464 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 1.314 (S_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: 51 Temperature: 1.350000 Total energy: -375.835961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.835961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.263798 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.384 local terms energy: -142.159384 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -10.743 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -708.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.139387 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -228.946 Base-Backbone interact. energy: -1.781 local terms energy: -229.217032 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -64.411 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -631.060439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.060439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.019885 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -193.129 Base-Backbone interact. energy: -0.310 local terms energy: -219.971831 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -637.335740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.335740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.468761 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -178.804 Base-Backbone interact. energy: -0.376 local terms energy: -213.707915 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -51.534 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -545.399548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530374 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -196.122 Base-Backbone interact. energy: 0.393 local terms energy: -197.883092 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -47.107 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: 52 Temperature: 1.100000 Total energy: -515.627892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011515 (E_RNA) where: Base-Base interactions energy: -334.884 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.481 local terms energy: -180.646730 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -35.888 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -484.314630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.487128 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -136.166 Base-Backbone interact. energy: -1.550 local terms energy: -183.440139 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -40.301 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -462.939187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.272538 (E_RNA) where: Base-Base interactions energy: -302.000 where: short stacking energy: -128.954 Base-Backbone interact. energy: -1.961 local terms energy: -159.312433 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -34.343 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -435.679649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.679649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.586460 (E_RNA) where: Base-Base interactions energy: -264.210 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.435 local terms energy: -171.941097 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -358.788711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.788711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.682296 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -110.488 Base-Backbone interact. energy: -1.722 local terms energy: -143.833137 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.894 (S_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: 52 Temperature: 1.350000 Total energy: -354.309490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.553372 (E_RNA) where: Base-Base interactions energy: -209.572 where: short stacking energy: -91.890 Base-Backbone interact. energy: 1.081 local terms energy: -146.062418 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -12.995 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -708.430765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.430765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.630933 (E_RNA) where: Base-Base interactions energy: -478.809 where: short stacking energy: -230.321 Base-Backbone interact. energy: -1.657 local terms energy: -228.165416 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -63.611 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -644.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366103 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -187.879 Base-Backbone interact. energy: -2.076 local terms energy: -202.310924 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -48.047 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -633.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.328685 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -210.397 Base-Backbone interact. energy: -0.225 local terms energy: -228.448785 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 8.113 (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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -539.339654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426896 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -169.931 Base-Backbone interact. energy: 0.172 local terms energy: -213.996006 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -51.818 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.471662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.775117 (E_RNA) where: Base-Base interactions energy: -317.152 where: short stacking energy: -150.375 Base-Backbone interact. energy: 0.374 local terms energy: -192.997582 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -44.948 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -489.324232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429897 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -157.394 Base-Backbone interact. energy: 0.257 local terms energy: -176.757357 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.721 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -423.509860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.509860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.559241 (E_RNA) where: Base-Base interactions energy: -269.532 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.351 local terms energy: -154.675785 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 1.049 (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: 53 Temperature: 1.250000 Total energy: -440.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.095031 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.172 local terms energy: -163.444405 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -27.867 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -398.529719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.529719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794885 (E_RNA) where: Base-Base interactions energy: -236.292 where: short stacking energy: -115.176 Base-Backbone interact. energy: 0.049 local terms energy: -162.552430 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -29.362 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -355.832388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.832388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.241135 (E_RNA) where: Base-Base interactions energy: -226.161 where: short stacking energy: -105.989 Base-Backbone interact. energy: -1.053 local terms energy: -129.027262 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -11.853 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: 54 Temperature: 0.900000 Total energy: -708.247214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.247214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.353574 (E_RNA) where: Base-Base interactions energy: -473.137 where: short stacking energy: -220.997 Base-Backbone interact. energy: -1.807 local terms energy: -233.408793 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -66.090 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -640.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.885034 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -162.126 Base-Backbone interact. energy: 2.057 local terms energy: -220.390225 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -43.465 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -615.815082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.910626 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -185.921 Base-Backbone interact. energy: -1.634 local terms energy: -214.913533 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 8.096 (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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493563 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -167.115 Base-Backbone interact. energy: -2.059 local terms energy: -189.445673 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -39.464 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -482.542289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705898 (E_RNA) where: Base-Base interactions energy: -312.968 where: short stacking energy: -148.501 Base-Backbone interact. energy: 2.781 local terms energy: -172.518754 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -36.813 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -517.004657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.004657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373314 (E_RNA) where: Base-Base interactions energy: -318.299 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.384 local terms energy: -198.689506 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.572 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -409.894198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.894198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.373571 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.967 local terms energy: -155.977831 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -444.033787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.033787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346878 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.664 local terms energy: -160.898997 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 1.313 (S_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: 54 Temperature: 1.300000 Total energy: -373.636457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.409054 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.519 local terms energy: -146.108504 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -12.349 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -376.129907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.543432 (E_RNA) where: Base-Base interactions energy: -231.890 where: short stacking energy: -108.590 Base-Backbone interact. energy: 0.121 local terms energy: -147.774371 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 3.414 (S_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: 55 Temperature: 0.900000 Total energy: -715.614749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.614749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.766699 (E_RNA) where: Base-Base interactions energy: -474.548 where: short stacking energy: -218.719 Base-Backbone interact. energy: -3.528 local terms energy: -237.690107 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -64.732 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -690.951287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.951287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.958189 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -183.044 Base-Backbone interact. energy: -1.097 local terms energy: -213.207801 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -631.565826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919470 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -213.962 Base-Backbone interact. energy: -0.265 local terms energy: -225.691326 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 13.354 (S_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: 55 Temperature: 1.050000 Total energy: -542.303676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636021 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.845 local terms energy: -181.875061 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 1.332 (S_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: 55 Temperature: 1.100000 Total energy: -464.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.131667 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.876 local terms energy: -174.109815 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -31.606 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -471.420713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.420713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651117 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.047 local terms energy: -187.111116 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 1.230 (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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -435.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.929361 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.609 local terms energy: -173.539271 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -30.103 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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -407.121105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.559714 (E_RNA) where: Base-Base interactions energy: -277.183 where: short stacking energy: -104.450 Base-Backbone interact. energy: -1.975 local terms energy: -128.401883 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -19.372 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -421.640367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.640367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.481934 (E_RNA) where: Base-Base interactions energy: -255.904 where: short stacking energy: -125.133 Base-Backbone interact. energy: -1.333 local terms energy: -165.245471 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.842 (S_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: 55 Temperature: 1.350000 Total energy: -360.759204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.759204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.047433 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -106.783 Base-Backbone interact. energy: 2.252 local terms energy: -144.456644 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -18.229 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -697.290371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.709010 (E_RNA) where: Base-Base interactions energy: -460.195 where: short stacking energy: -207.829 Base-Backbone interact. energy: -0.532 local terms energy: -236.981923 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -62.843 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -650.440445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.440445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.121958 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -190.771 Base-Backbone interact. energy: -2.107 local terms energy: -202.055162 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.682 (S_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: 56 Temperature: 1.000000 Total energy: -629.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.632939 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -219.061 Base-Backbone interact. energy: -1.427 local terms energy: -212.884762 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 12.306 (S_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: 56 Temperature: 1.050000 Total energy: -552.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800151 (E_RNA) where: Base-Base interactions energy: -351.177 where: short stacking energy: -170.341 Base-Backbone interact. energy: -1.820 local terms energy: -199.802776 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -502.241914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.241914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917529 (E_RNA) where: Base-Base interactions energy: -317.609 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.008 local terms energy: -185.300304 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.606 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.492963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680052 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -156.518 Base-Backbone interact. energy: -1.190 local terms energy: -168.432684 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -41.947 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -433.838530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.965945 (E_RNA) where: Base-Base interactions energy: -259.470 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.431 local terms energy: -174.064994 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -30.850 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -388.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855947 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.309 local terms energy: -154.278222 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -22.800 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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -394.582293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.582293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.874711 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.230 local terms energy: -147.230949 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -22.164 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -323.452875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.098053 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -81.370 Base-Backbone interact. energy: 1.543 local terms energy: -140.899746 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -10.339 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -711.324842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.324842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.460124 (E_RNA) where: Base-Base interactions energy: -479.950 where: short stacking energy: -221.822 Base-Backbone interact. energy: -2.319 local terms energy: -229.192075 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -65.972 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -634.330055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.330055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713758 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -177.655 Base-Backbone interact. energy: -1.139 local terms energy: -211.679072 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -42.274 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -623.710191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.710191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.252376 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -204.702 Base-Backbone interact. energy: -0.305 local terms energy: -219.349012 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 7.542 (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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -595.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118431 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -205.316 Base-Backbone interact. energy: 0.185 local terms energy: -204.643690 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -518.733622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085255 (E_RNA) where: Base-Base interactions energy: -336.316 where: short stacking energy: -174.250 Base-Backbone interact. energy: 0.072 local terms energy: -182.841491 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -46.650 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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -492.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704091 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -151.208 Base-Backbone interact. energy: 3.515 local terms energy: -186.137530 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -36.987 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -422.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.542153 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -119.500 Base-Backbone interact. energy: -1.608 local terms energy: -173.777445 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -24.744 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -405.037703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.422920 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -126.508 Base-Backbone interact. energy: 1.922 local terms energy: -152.663353 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -30.668 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -390.734258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423448 (E_RNA) where: Base-Base interactions energy: -229.992 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.554 local terms energy: -160.877382 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.689 (S_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: 57 Temperature: 1.350000 Total energy: -354.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496315 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.236 local terms energy: -137.335123 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.661 (S_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: 58 Temperature: 0.900000 Total energy: -697.408025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.408025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.437074 (E_RNA) where: Base-Base interactions energy: -462.845 where: short stacking energy: -220.724 Base-Backbone interact. energy: -1.019 local terms energy: -233.573608 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -65.228 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: 58 Temperature: 0.950000 Total energy: -653.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.060182 (E_RNA) where: Base-Base interactions energy: -455.435 where: short stacking energy: -199.323 Base-Backbone interact. energy: -1.099 local terms energy: -197.526054 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -610.762207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.237361 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -187.127 Base-Backbone interact. energy: -0.435 local terms energy: -214.987377 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 8.475 (S_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: 58 Temperature: 1.050000 Total energy: -557.429448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863322 (E_RNA) where: Base-Base interactions energy: -356.378 where: short stacking energy: -187.519 Base-Backbone interact. energy: -1.791 local terms energy: -199.694636 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -52.908 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -511.417298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.449364 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -149.384 Base-Backbone interact. energy: 0.142 local terms energy: -177.814030 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -29.752 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -497.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299546 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.239 local terms energy: -194.838730 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -44.155 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -399.736557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.997478 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -122.456 Base-Backbone interact. energy: -1.549 local terms energy: -155.088827 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -20.993 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -408.728124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.897052 (E_RNA) where: Base-Base interactions energy: -232.489 where: short stacking energy: -103.477 Base-Backbone interact. energy: 0.917 local terms energy: -177.324652 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -26.299 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -384.565499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.565499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758318 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -118.678 Base-Backbone interact. energy: -1.493 local terms energy: -161.117115 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -22.265 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -323.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.247556 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -87.617 Base-Backbone interact. energy: -1.453 local terms energy: -127.046600 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -5.220 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -716.238388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.238388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.268791 (E_RNA) where: Base-Base interactions energy: -486.382 where: short stacking energy: -225.177 Base-Backbone interact. energy: -2.174 local terms energy: -227.712272 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -61.164 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -641.746790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.746790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.926821 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -187.708 Base-Backbone interact. energy: -2.002 local terms energy: -205.352039 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -53.160 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.223935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516495 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.418 local terms energy: -215.898878 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 8.293 (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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -569.293601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952056 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -178.921 Base-Backbone interact. energy: -2.670 local terms energy: -203.960273 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -52.409 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -499.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921841 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -143.130 Base-Backbone interact. energy: -1.849 local terms energy: -200.857196 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -37.893 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -503.480103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.972782 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.737 local terms energy: -175.561374 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -40.881 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -413.822929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.822929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.015420 (E_RNA) where: Base-Base interactions energy: -232.001 where: short stacking energy: -126.663 Base-Backbone interact. energy: 1.713 local terms energy: -183.727916 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -35.926 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -407.446185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.446185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612191 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.363 local terms energy: -148.169540 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -28.322 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -373.653172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.653172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824552 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -105.329 Base-Backbone interact. energy: 2.355 local terms energy: -160.622283 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -21.319 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -351.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675674 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.687 local terms energy: -138.447716 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -7.531 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -712.613769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.613769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654691 (E_RNA) where: Base-Base interactions energy: -479.306 where: short stacking energy: -213.196 Base-Backbone interact. energy: 0.376 local terms energy: -233.724204 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -66.203 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -654.401111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.401111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.421569 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -193.448 Base-Backbone interact. energy: -1.886 local terms energy: -209.772318 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -618.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423182 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -206.935 Base-Backbone interact. energy: -1.556 local terms energy: -214.554039 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 8.795 (S_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: 60 Temperature: 1.050000 Total energy: -534.529088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.529088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897376 (E_RNA) where: Base-Base interactions energy: -337.433 where: short stacking energy: -161.320 Base-Backbone interact. energy: -1.229 local terms energy: -196.235596 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -45.442 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -483.889682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.889682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.059840 (E_RNA) where: Base-Base interactions energy: -302.885 where: short stacking energy: -150.832 Base-Backbone interact. energy: 0.938 local terms energy: -182.112512 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -35.056 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -489.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193419 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.480 local terms energy: -183.417800 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -424.878374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.878374 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.673 local terms energy: -166.571608 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -380.315634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.315634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978419 (E_RNA) where: Base-Base interactions energy: -245.125 where: short stacking energy: -120.041 Base-Backbone interact. energy: -1.747 local terms energy: -134.105585 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.663 (S_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: 60 Temperature: 1.300000 Total energy: -373.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704961 (E_RNA) where: Base-Base interactions energy: -240.118 where: short stacking energy: -124.618 Base-Backbone interact. energy: -0.383 local terms energy: -133.204087 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -18.598 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -365.814401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.995400 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -106.898 Base-Backbone interact. energy: -1.274 local terms energy: -145.291475 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -714.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.884183 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -227.335 Base-Backbone interact. energy: 0.422 local terms energy: -225.785059 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -61.642 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -610.090883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.482234 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -188.410 Base-Backbone interact. energy: -0.621 local terms energy: -217.676388 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 11.391 (S_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: 61 Temperature: 1.000000 Total energy: -628.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.364569 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -172.923 Base-Backbone interact. energy: -1.711 local terms energy: -207.674238 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -45.663 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -528.620420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364975 (E_RNA) where: Base-Base interactions energy: -339.670 where: short stacking energy: -167.782 Base-Backbone interact. energy: 0.666 local terms energy: -190.360096 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.745 (S_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: -473.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955536 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -148.935 Base-Backbone interact. energy: -1.953 local terms energy: -176.169093 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -32.305 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -485.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963605 (E_RNA) where: Base-Base interactions energy: -316.865 where: short stacking energy: -138.572 Base-Backbone interact. energy: 0.935 local terms energy: -170.032889 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.815 (S_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: 61 Temperature: 1.200000 Total energy: -407.745981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.745981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.903052 (E_RNA) where: Base-Base interactions energy: -235.835 where: short stacking energy: -123.470 Base-Backbone interact. energy: 0.364 local terms energy: -173.431460 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 1.157 (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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -406.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.064591 (E_RNA) where: Base-Base interactions energy: -252.443 where: short stacking energy: -132.349 Base-Backbone interact. energy: 2.296 local terms energy: -156.917467 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.908 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -402.105901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.095631 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.686 local terms energy: -148.413048 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.990 (S_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: 61 Temperature: 1.350000 Total energy: -345.422032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.572644 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -104.598 Base-Backbone interact. energy: -1.002 local terms energy: -129.308280 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -17.722 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: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -705.674307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.674307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.799091 (E_RNA) where: Base-Base interactions energy: -469.204 where: short stacking energy: -212.944 Base-Backbone interact. energy: -0.793 local terms energy: -235.802568 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -64.603 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -637.888128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.345307 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -218.125 Base-Backbone interact. energy: -0.023 local terms energy: -231.574706 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 12.457 (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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -616.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034152 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.653 local terms energy: -201.609116 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.149 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -551.266611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485522 (E_RNA) where: Base-Base interactions energy: -358.289 where: short stacking energy: -155.430 Base-Backbone interact. energy: -3.943 local terms energy: -189.252666 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -40.676 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -525.075881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223333 (E_RNA) where: Base-Base interactions energy: -340.238 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.538 local terms energy: -184.447367 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -465.617234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.760672 (E_RNA) where: Base-Base interactions energy: -294.162 where: short stacking energy: -133.169 Base-Backbone interact. energy: -1.656 local terms energy: -169.943371 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -25.844 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -442.383220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.564572 (E_RNA) where: Base-Base interactions energy: -281.259 where: short stacking energy: -144.443 Base-Backbone interact. energy: -2.366 local terms energy: -158.939410 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -34.528 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: 62 Temperature: 1.250000 Total energy: -402.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.688767 (E_RNA) where: Base-Base interactions energy: -247.941 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.244 local terms energy: -154.503472 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -23.733 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -366.820173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.820173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.982112 (E_RNA) where: Base-Base interactions energy: -226.245 where: short stacking energy: -111.011 Base-Backbone interact. energy: -1.078 local terms energy: -139.659304 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -27.520 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -380.560244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.664400 (E_RNA) where: Base-Base interactions energy: -224.986 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.450 local terms energy: -155.228968 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -18.146 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -707.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.243431 (E_RNA) where: Base-Base interactions energy: -472.211 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.673 local terms energy: -234.358836 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.543 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -612.345603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505915 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -180.805 Base-Backbone interact. energy: -1.118 local terms energy: -213.536750 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -46.240 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -609.584929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.870160 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -198.977 Base-Backbone interact. energy: -1.811 local terms energy: -216.911975 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 9.285 (S_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: 63 Temperature: 1.050000 Total energy: -543.134516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281023 (E_RNA) where: Base-Base interactions energy: -349.309 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.372 local terms energy: -193.599990 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -48.952 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -524.763405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.763405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868489 (E_RNA) where: Base-Base interactions energy: -327.696 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.360 local terms energy: -196.812076 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -40.833 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -464.385645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.385645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.554953 (E_RNA) where: Base-Base interactions energy: -284.931 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.935 local terms energy: -178.688292 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -33.255 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -469.481912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.481912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052356 (E_RNA) where: Base-Base interactions energy: -301.064 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.519 local terms energy: -168.468901 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -35.118 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -431.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.072393 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.925 local terms energy: -170.298172 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.705 (S_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: 63 Temperature: 1.300000 Total energy: -374.563588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.563588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.751035 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.615 local terms energy: -156.660988 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -18.479 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: 63 Temperature: 1.350000 Total energy: -347.043318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.043318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.315980 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -93.821 Base-Backbone interact. energy: 2.719 local terms energy: -136.387255 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -7.213 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -699.685605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.685605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.754849 (E_RNA) where: Base-Base interactions energy: -468.173 where: short stacking energy: -223.851 Base-Backbone interact. energy: -0.337 local terms energy: -231.244017 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -64.959 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -639.711461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.711461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.801855 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -200.588 Base-Backbone interact. energy: -1.539 local terms energy: -205.764718 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -51.906 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -596.513591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.261654 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -186.397 Base-Backbone interact. energy: 0.140 local terms energy: -213.003847 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 8.748 (S_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: 64 Temperature: 1.050000 Total energy: -539.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911971 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -166.466 Base-Backbone interact. energy: -1.436 local terms energy: -200.860928 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -45.142 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: 64 Temperature: 1.100000 Total energy: -529.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.814135 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -147.272 Base-Backbone interact. energy: -1.622 local terms energy: -202.764064 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -36.157 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -478.634845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694025 (E_RNA) where: Base-Base interactions energy: -294.431 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.688 local terms energy: -183.574766 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -35.234 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: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -472.088242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.191369 (E_RNA) where: Base-Base interactions energy: -302.451 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.809 local terms energy: -168.931448 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -32.873 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: 64 Temperature: 1.250000 Total energy: -427.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.147645 (E_RNA) where: Base-Base interactions energy: -280.147 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.266 local terms energy: -147.735045 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -29.529 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -387.830079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.133452 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.898 local terms energy: -146.898202 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -22.726 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -367.794672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.794672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.421528 (E_RNA) where: Base-Base interactions energy: -217.283 where: short stacking energy: -111.567 Base-Backbone interact. energy: 1.819 local terms energy: -152.957093 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -27.371 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -702.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.720744 (E_RNA) where: Base-Base interactions energy: -468.542 where: short stacking energy: -218.511 Base-Backbone interact. energy: -2.236 local terms energy: -231.942070 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -637.309084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.309084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.398500 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -197.124 Base-Backbone interact. energy: -1.638 local terms energy: -208.380165 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -53.658 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.618512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356569 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -198.953 Base-Backbone interact. energy: -1.200 local terms energy: -213.330033 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 9.738 (S_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: 65 Temperature: 1.050000 Total energy: -562.597801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.597801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746529 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.082 local terms energy: -185.413189 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.790 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -494.603225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.064596 (E_RNA) where: Base-Base interactions energy: -311.021 where: short stacking energy: -151.112 Base-Backbone interact. energy: -1.736 local terms energy: -182.307862 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -33.516 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -470.154448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.561015 (E_RNA) where: Base-Base interactions energy: -298.747 where: short stacking energy: -139.761 Base-Backbone interact. energy: -1.697 local terms energy: -170.116759 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -27.758 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -441.219414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.342123 (E_RNA) where: Base-Base interactions energy: -297.357 where: short stacking energy: -137.457 Base-Backbone interact. energy: -1.299 local terms energy: -142.685519 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -22.384 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -432.744360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.744360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.987372 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -118.260 Base-Backbone interact. energy: 2.980 local terms energy: -178.283172 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -24.203 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -415.323448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.323448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.435113 (E_RNA) where: Base-Base interactions energy: -251.992 where: short stacking energy: -119.099 Base-Backbone interact. energy: -1.399 local terms energy: -162.044073 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -23.027 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -352.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349562 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.661 local terms energy: -144.190427 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 1.553 (S_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: 66 Temperature: 0.900000 Total energy: -708.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.076851 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -223.861 Base-Backbone interact. energy: -2.685 local terms energy: -237.522441 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -63.555 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -653.290969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.290969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.483761 (E_RNA) where: Base-Base interactions energy: -447.835 where: short stacking energy: -211.249 Base-Backbone interact. energy: -1.481 local terms energy: -204.168183 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -52.621 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.872099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450946 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -191.712 Base-Backbone interact. energy: -0.475 local terms energy: -205.588890 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 8.579 (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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -566.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351292 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -182.666 Base-Backbone interact. energy: 2.151 local terms energy: -195.631356 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.114 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -501.846729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.894143 (E_RNA) where: Base-Base interactions energy: -325.572 where: short stacking energy: -143.313 Base-Backbone interact. energy: -1.961 local terms energy: -174.361596 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -36.127 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -477.124895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.535406 (E_RNA) where: Base-Base interactions energy: -284.995 where: short stacking energy: -149.717 Base-Backbone interact. energy: -1.288 local terms energy: -191.252038 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.298 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -433.123058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.123058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.349360 (E_RNA) where: Base-Base interactions energy: -290.552 where: short stacking energy: -108.574 Base-Backbone interact. energy: 2.815 local terms energy: -145.612591 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -19.418 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: 66 Temperature: 1.250000 Total energy: -442.204016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.204016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269029 (E_RNA) where: Base-Base interactions energy: -288.497 where: short stacking energy: -141.326 Base-Backbone interact. energy: -1.808 local terms energy: -151.963797 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -27.761 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -382.048214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.351693 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -112.669 Base-Backbone interact. energy: -2.377 local terms energy: -140.212095 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -19.742 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -356.214003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.214003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.973565 (E_RNA) where: Base-Base interactions energy: -216.287 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.488 local terms energy: -140.199077 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -702.644140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.644140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.658758 (E_RNA) where: Base-Base interactions energy: -465.815 where: short stacking energy: -219.766 Base-Backbone interact. energy: -1.544 local terms energy: -235.299550 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -650.734903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.734903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.874269 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -206.197 Base-Backbone interact. energy: -1.563 local terms energy: -214.983879 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -56.708 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -587.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802601 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -187.332 Base-Backbone interact. energy: -1.003 local terms energy: -215.200455 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -579.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105744 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -182.053 Base-Backbone interact. energy: -2.184 local terms energy: -203.517336 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -51.823 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.217329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719862 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -180.231 Base-Backbone interact. energy: -0.492 local terms energy: -205.528675 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -55.577 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -488.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054698 (E_RNA) where: Base-Base interactions energy: -311.236 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.474 local terms energy: -177.344804 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -36.626 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -427.273568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.448076 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -128.865 Base-Backbone interact. energy: -1.561 local terms energy: -137.678725 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -25.601 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -383.168251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822031 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -106.480 Base-Backbone interact. energy: 0.552 local terms energy: -160.258523 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -436.735729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.735729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.180946 (E_RNA) where: Base-Base interactions energy: -279.091 where: short stacking energy: -137.894 Base-Backbone interact. energy: 0.550 local terms energy: -158.639856 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -33.689 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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -379.878062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345874 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -118.656 Base-Backbone interact. energy: 0.109 local terms energy: -124.517579 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -14.160 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -698.920630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.920630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.034672 (E_RNA) where: Base-Base interactions energy: -475.366 where: short stacking energy: -216.258 Base-Backbone interact. energy: -1.590 local terms energy: -222.077859 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -60.284 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: 68 Temperature: 0.950000 Total energy: -660.741400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.906186 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -182.949 Base-Backbone interact. energy: -0.979 local terms energy: -218.923353 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -43.886 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -605.081276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224968 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.299 local terms energy: -209.327104 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.898 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.702862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404350 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -204.913 Base-Backbone interact. energy: -0.460 local terms energy: -205.930942 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 7.701 (S_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: 68 Temperature: 1.100000 Total energy: -492.925504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.925504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068923 (E_RNA) where: Base-Base interactions energy: -311.883 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.018 local terms energy: -180.168130 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -483.711157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007321 (E_RNA) where: Base-Base interactions energy: -312.077 where: short stacking energy: -142.711 Base-Backbone interact. energy: 0.907 local terms energy: -172.836606 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -431.671277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.671277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.891112 (E_RNA) where: Base-Base interactions energy: -281.860 where: short stacking energy: -119.924 Base-Backbone interact. energy: -1.186 local terms energy: -148.845539 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -18.745 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -375.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.496326 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.727 local terms energy: -149.546001 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -20.821 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -366.878680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.901892 (E_RNA) where: Base-Base interactions energy: -224.196 where: short stacking energy: -105.999 Base-Backbone interact. energy: 0.280 local terms energy: -143.985309 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -386.530094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.530094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.956440 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -118.748 Base-Backbone interact. energy: -1.433 local terms energy: -137.307343 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -20.342 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -700.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.205113 (E_RNA) where: Base-Base interactions energy: -467.873 where: short stacking energy: -222.786 Base-Backbone interact. energy: 0.006 local terms energy: -232.339004 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -58.878 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -645.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.405031 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -187.784 Base-Backbone interact. energy: 1.612 local terms energy: -204.170334 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -48.039 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -629.110010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.110010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.344181 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -185.689 Base-Backbone interact. energy: -1.110 local terms energy: -209.730945 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -52.985 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.563468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062315 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -188.802 Base-Backbone interact. energy: 1.680 local terms energy: -211.157133 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 8.499 (S_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: 69 Temperature: 1.100000 Total energy: -492.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882490 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -141.320 Base-Backbone interact. energy: 0.014 local terms energy: -190.178794 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -36.631 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -497.149200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978239 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.313 local terms energy: -177.954872 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -51.589 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -450.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286569 (E_RNA) where: Base-Base interactions energy: -274.721 where: short stacking energy: -148.929 Base-Backbone interact. energy: 0.580 local terms energy: -177.146100 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -34.257 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -398.506618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.506618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597999 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.305 local terms energy: -160.696240 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -20.434 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -372.406631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.606980 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -96.893 Base-Backbone interact. energy: -1.104 local terms energy: -150.197054 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -15.621 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -360.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370782 (E_RNA) where: Base-Base interactions energy: -226.340 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.204 local terms energy: -134.827125 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -19.241 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -704.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.401331 (E_RNA) where: Base-Base interactions energy: -470.048 where: short stacking energy: -225.254 Base-Backbone interact. energy: -0.794 local terms energy: -233.559109 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -647.152903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.338157 (E_RNA) where: Base-Base interactions energy: -451.962 where: short stacking energy: -217.414 Base-Backbone interact. energy: -0.208 local terms energy: -195.167643 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -56.237 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -623.876830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.876830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090281 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.230 local terms energy: -205.848385 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -47.519 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: 70 Temperature: 1.050000 Total energy: -573.802479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253151 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -179.197 Base-Backbone interact. energy: -1.338 local terms energy: -208.068093 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 9.451 (S_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: 70 Temperature: 1.100000 Total energy: -491.055057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.055057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.373314 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -151.547 Base-Backbone interact. energy: -1.185 local terms energy: -186.523601 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -45.306 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -482.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.571736 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.949 local terms energy: -167.646680 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.179 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -411.585333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.826436 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.255 local terms energy: -150.624779 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -14.620 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -381.097038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.393026 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.258 local terms energy: -136.303416 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -19.378 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -370.742115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.776162 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -110.078 Base-Backbone interact. energy: 0.353 local terms energy: -144.983377 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -19.187 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -351.164919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.164919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574175 (E_RNA) where: Base-Base interactions energy: -205.706 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.784 local terms energy: -145.084229 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -17.588 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: 71 Temperature: 0.900000 Total energy: -705.853013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.853013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.979141 (E_RNA) where: Base-Base interactions energy: -481.935 where: short stacking energy: -215.489 Base-Backbone interact. energy: -2.067 local terms energy: -221.977634 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -60.993 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -644.326812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.326812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.327652 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -217.842 Base-Backbone interact. energy: -0.718 local terms energy: -213.017174 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -625.340341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.340341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.749738 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -184.361 Base-Backbone interact. energy: -2.414 local terms energy: -204.271699 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -50.339 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -562.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031296 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -185.123 Base-Backbone interact. energy: -0.674 local terms energy: -196.514591 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 7.141 (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: 71 Temperature: 1.100000 Total energy: -509.223157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.223157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426190 (E_RNA) where: Base-Base interactions energy: -319.009 where: short stacking energy: -157.324 Base-Backbone interact. energy: -1.756 local terms energy: -188.661484 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -40.845 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -482.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.105471 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.199 local terms energy: -176.529022 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -28.874 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -420.986938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.986938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.364239 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.667 local terms energy: -167.229073 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -15.721 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -408.576809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695734 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -119.435 Base-Backbone interact. energy: -1.214 local terms energy: -164.508486 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -22.571 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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -383.303175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.303175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736597 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -114.062 Base-Backbone interact. energy: -0.533 local terms energy: -136.677953 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -15.687 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -365.716156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.009445 (E_RNA) where: Base-Base interactions energy: -226.618 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.727 local terms energy: -138.664534 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -17.415 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -715.510627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.510627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.063829 (E_RNA) where: Base-Base interactions energy: -477.715 where: short stacking energy: -230.205 Base-Backbone interact. energy: -1.461 local terms energy: -236.887910 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -64.499 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -636.701159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.701159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.784081 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -196.123 Base-Backbone interact. energy: -1.007 local terms energy: -211.532288 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -53.284 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -636.298352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.298352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326888 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.726 local terms energy: -211.367145 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -50.975 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -592.390313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703489 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -187.831 Base-Backbone interact. energy: -1.103 local terms energy: -217.265250 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 8.313 (S_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: 72 Temperature: 1.100000 Total energy: -504.320380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469892 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.920 local terms energy: -185.990585 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.738 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -493.074136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.163008 (E_RNA) where: Base-Base interactions energy: -312.598 where: short stacking energy: -152.686 Base-Backbone interact. energy: 0.175 local terms energy: -180.740492 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -38.613 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -414.026766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.026766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.180951 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -115.204 Base-Backbone interact. energy: -1.335 local terms energy: -161.616446 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -24.298 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -409.636334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.636334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.904319 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -118.828 Base-Backbone interact. energy: 4.644 local terms energy: -155.549450 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -364.391167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.391167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.803799 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -90.294 Base-Backbone interact. energy: -1.305 local terms energy: -139.796181 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -10.583 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: 72 Temperature: 1.350000 Total energy: -348.023443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.454771 (E_RNA) where: Base-Base interactions energy: -202.367 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.851 local terms energy: -145.236193 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -12.664 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -705.730400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.730400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.820697 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -221.082 Base-Backbone interact. energy: -0.850 local terms energy: -216.961803 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -61.051 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: 73 Temperature: 0.950000 Total energy: -622.828364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.828364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.906637 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -180.007 Base-Backbone interact. energy: 1.279 local terms energy: -217.835507 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -608.687327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775387 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -184.176 Base-Backbone interact. energy: 5.893 local terms energy: -202.481208 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -49.068 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: 73 Temperature: 1.050000 Total energy: -576.607756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425663 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -187.219 Base-Backbone interact. energy: -0.386 local terms energy: -201.957931 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 8.818 (S_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: 73 Temperature: 1.100000 Total energy: -487.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767020 (E_RNA) where: Base-Base interactions energy: -311.915 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.739 local terms energy: -176.113323 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.828 (S_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: 73 Temperature: 1.150000 Total energy: -476.268123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.268123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.270280 (E_RNA) where: Base-Base interactions energy: -289.706 where: short stacking energy: -139.768 Base-Backbone interact. energy: -1.824 local terms energy: -184.739649 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -400.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.687691 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -137.839 Base-Backbone interact. energy: -0.380 local terms energy: -154.947677 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -441.328845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.328845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.328845 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.750 local terms energy: -165.728656 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -367.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.409294 (E_RNA) where: Base-Base interactions energy: -225.641 where: short stacking energy: -103.738 Base-Backbone interact. energy: -1.285 local terms energy: -140.483505 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -21.578 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -372.801147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905404 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.064 local terms energy: -141.584003 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -20.865 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -699.058734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.058734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.140416 (E_RNA) where: Base-Base interactions energy: -465.826 where: short stacking energy: -210.998 Base-Backbone interact. energy: -0.864 local terms energy: -232.450364 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -65.604 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: 74 Temperature: 0.950000 Total energy: -636.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.938962 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -200.367 Base-Backbone interact. energy: 0.218 local terms energy: -212.952677 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -51.665 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -626.249982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.249982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.303195 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -180.676 Base-Backbone interact. energy: -1.193 local terms energy: -202.336010 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -57.586 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -547.856622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318301 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -167.220 Base-Backbone interact. energy: -1.262 local terms energy: -187.677663 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 8.462 (S_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: 74 Temperature: 1.100000 Total energy: -480.965430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079240 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -115.159 Base-Backbone interact. energy: 1.353 local terms energy: -196.683080 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -29.291 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -479.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316171 (E_RNA) where: Base-Base interactions energy: -303.112 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.821 local terms energy: -175.383074 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -458.660778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151678 (E_RNA) where: Base-Base interactions energy: -290.384 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.436 local terms energy: -168.331141 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -33.990 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: 74 Temperature: 1.250000 Total energy: -397.496785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615364 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.446 local terms energy: -147.540610 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -23.943 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -381.601438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.825139 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -98.619 Base-Backbone interact. energy: 0.727 local terms energy: -152.068862 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -17.293 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -344.027974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.027974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394492 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.943 local terms energy: -140.820105 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -12.421 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: 75 Temperature: 0.900000 Total energy: -699.364666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.364666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.503862 (E_RNA) where: Base-Base interactions energy: -458.386 where: short stacking energy: -224.379 Base-Backbone interact. energy: -1.456 local terms energy: -239.661622 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -63.413 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -623.430064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.430064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.607065 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -184.690 Base-Backbone interact. energy: -1.730 local terms energy: -218.507664 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -54.074 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: 75 Temperature: 1.000000 Total energy: -612.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.321907 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -186.141 Base-Backbone interact. energy: -0.061 local terms energy: -206.326349 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -52.062 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -552.484441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869993 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.484 local terms energy: -185.281504 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 9.386 (S_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: 75 Temperature: 1.100000 Total energy: -499.064172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587581 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -145.949 Base-Backbone interact. energy: -1.637 local terms energy: -176.525898 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -31.778 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -474.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.609139 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.305 local terms energy: -170.732490 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -31.513 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -469.567542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.567542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772519 (E_RNA) where: Base-Base interactions energy: -295.987 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.055 local terms energy: -173.730413 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -418.982445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.982445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.374849 (E_RNA) where: Base-Base interactions energy: -250.599 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.116 local terms energy: -168.660614 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -23.372 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -358.419656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.419656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.934880 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -92.526 Base-Backbone interact. energy: -0.373 local terms energy: -118.648339 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -9.346 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -354.463355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677309 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -103.301 Base-Backbone interact. energy: -1.019 local terms energy: -146.677868 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -22.799 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -701.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.443052 (E_RNA) where: Base-Base interactions energy: -464.614 where: short stacking energy: -223.316 Base-Backbone interact. energy: -1.057 local terms energy: -235.771563 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -60.224 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -640.811828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.811828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.944854 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -201.912 Base-Backbone interact. energy: -1.086 local terms energy: -216.060570 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -620.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766848 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -181.500 Base-Backbone interact. energy: -1.169 local terms energy: -218.029168 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -43.337 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: 76 Temperature: 1.050000 Total energy: -567.887196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746140 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -180.811 Base-Backbone interact. energy: 1.470 local terms energy: -196.652173 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 7.859 (S_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: -485.415501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678715 (E_RNA) where: Base-Base interactions energy: -305.527 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.775 local terms energy: -179.376967 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -35.837 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -483.064106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.610224 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.132 local terms energy: -184.938542 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -34.052 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: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -477.656704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.656704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.693965 (E_RNA) where: Base-Base interactions energy: -295.704 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.087 local terms energy: -181.902587 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -408.302553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.302553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.380810 (E_RNA) where: Base-Base interactions energy: -238.079 where: short stacking energy: -112.731 Base-Backbone interact. energy: 0.051 local terms energy: -170.352457 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -26.492 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: 76 Temperature: 1.300000 Total energy: -353.729883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090094 (E_RNA) where: Base-Base interactions energy: -213.697 where: short stacking energy: -97.431 Base-Backbone interact. energy: 0.089 local terms energy: -140.481603 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -17.294 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -329.423001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.423001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.557821 (E_RNA) where: Base-Base interactions energy: -193.792 where: short stacking energy: -88.039 Base-Backbone interact. energy: 0.199 local terms energy: -135.965334 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -699.302021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.302021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.416895 (E_RNA) where: Base-Base interactions energy: -476.915 where: short stacking energy: -221.605 Base-Backbone interact. energy: -1.578 local terms energy: -220.924334 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -63.293 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: 77 Temperature: 0.950000 Total energy: -631.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.950134 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.401 local terms energy: -212.741756 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -56.241 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -618.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.320414 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -170.815 Base-Backbone interact. energy: -1.822 local terms energy: -218.718127 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -42.443 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -586.485074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076961 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -190.575 Base-Backbone interact. energy: -0.174 local terms energy: -201.955385 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 8.592 (S_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: 77 Temperature: 1.100000 Total energy: -513.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982625 (E_RNA) where: Base-Base interactions energy: -323.622 where: short stacking energy: -149.731 Base-Backbone interact. energy: -1.138 local terms energy: -189.222506 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -34.879 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -510.980463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024805 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.436 local terms energy: -194.053160 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -450.627506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.627506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.505826 (E_RNA) where: Base-Base interactions energy: -280.912 where: short stacking energy: -141.499 Base-Backbone interact. energy: -1.922 local terms energy: -168.671270 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.878 (S_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: -447.003534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.003534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.514836 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -126.795 Base-Backbone interact. energy: -1.806 local terms energy: -166.402928 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -27.008 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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -398.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.203197 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -113.840 Base-Backbone interact. energy: 2.193 local terms energy: -160.058302 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -354.684123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078241 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.535 local terms energy: -158.899301 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -15.602 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -724.725363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.837092 (E_RNA) where: Base-Base interactions energy: -482.461 where: short stacking energy: -233.205 Base-Backbone interact. energy: -1.751 local terms energy: -240.624887 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -70.854 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: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -650.372597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.372597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.372597 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -210.139 Base-Backbone interact. energy: 0.031 local terms energy: -223.992879 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -614.156116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199256 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -190.581 Base-Backbone interact. energy: -1.263 local terms energy: -197.097328 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -45.629 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -590.890956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210553 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -174.957 Base-Backbone interact. energy: -1.690 local terms energy: -222.917122 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 8.320 (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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -525.002925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.002925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.756198 (E_RNA) where: Base-Base interactions energy: -337.524 where: short stacking energy: -165.371 Base-Backbone interact. energy: 0.212 local terms energy: -188.443821 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.753 (S_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: 78 Temperature: 1.150000 Total energy: -472.029847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.029847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.072593 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -144.566 Base-Backbone interact. energy: -1.652 local terms energy: -167.179668 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -30.968 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: 78 Temperature: 1.200000 Total energy: -450.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.516600 (E_RNA) where: Base-Base interactions energy: -277.049 where: short stacking energy: -127.610 Base-Backbone interact. energy: -2.232 local terms energy: -172.235506 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.848 (S_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: 78 Temperature: 1.250000 Total energy: -437.844318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.844318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.500442 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -134.328 Base-Backbone interact. energy: 2.057 local terms energy: -160.403191 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -24.418 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -391.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722521 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.687 local terms energy: -153.103378 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -25.173 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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -339.145213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.145213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398196 (E_RNA) where: Base-Base interactions energy: -203.123 where: short stacking energy: -101.224 Base-Backbone interact. energy: 3.471 local terms energy: -139.745965 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -9.300 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -706.327497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.327497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.517801 (E_RNA) where: Base-Base interactions energy: -467.497 where: short stacking energy: -220.616 Base-Backbone interact. energy: -1.832 local terms energy: -237.188232 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -68.371 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -659.363589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.363589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.693982 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -209.073 Base-Backbone interact. energy: 0.967 local terms energy: -230.405985 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -63.004 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -632.819461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.819461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.848586 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -198.950 Base-Backbone interact. energy: -1.363 local terms energy: -209.647232 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -50.967 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -571.092438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246026 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.868 local terms energy: -208.948256 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 8.154 (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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -512.420388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.420388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004741 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.763 local terms energy: -174.966869 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -40.279 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -479.656571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763309 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.134 local terms energy: -179.651226 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -38.088 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -414.854090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.854090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235655 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.733 local terms energy: -166.390002 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -29.334 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -376.469532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.469532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.529854 (E_RNA) where: Base-Base interactions energy: -225.179 where: short stacking energy: -105.434 Base-Backbone interact. energy: -1.062 local terms energy: -150.288235 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -21.971 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -385.914822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127572 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.458 local terms energy: -151.085995 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -16.925 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -372.369881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.369881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.609583 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -103.345 Base-Backbone interact. energy: -2.409 local terms energy: -156.489217 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.920 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -708.825715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.825715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.876223 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -229.558 Base-Backbone interact. energy: -1.846 local terms energy: -230.599462 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -629.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640633 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.780 local terms energy: -219.752209 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.309074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631010 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -178.923 Base-Backbone interact. energy: -1.208 local terms energy: -198.497837 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.763 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -567.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954172 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -180.184 Base-Backbone interact. energy: -0.658 local terms energy: -198.973748 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 8.157 (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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -513.746443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.746443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244139 (E_RNA) where: Base-Base interactions energy: -323.180 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.478 local terms energy: -190.585510 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -45.850 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -527.752670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.752670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836798 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.176 local terms energy: -202.632403 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -48.394 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -421.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.902677 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.838 local terms energy: -156.692910 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -387.306030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.306030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306030 (E_RNA) where: Base-Base interactions energy: -244.844 where: short stacking energy: -113.217 Base-Backbone interact. energy: -1.051 local terms energy: -141.411321 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -369.418951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.850655 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.060 local terms energy: -134.823890 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -18.248 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -362.453432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.453432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.789773 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -109.703 Base-Backbone interact. energy: -1.468 local terms energy: -148.595410 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -18.820 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: 81 Temperature: 0.900000 Total energy: -711.164379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.372330 (E_RNA) where: Base-Base interactions energy: -470.909 where: short stacking energy: -214.523 Base-Backbone interact. energy: -1.059 local terms energy: -239.403686 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -70.457 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -631.237638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.237638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.417686 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -191.599 Base-Backbone interact. energy: -1.286 local terms energy: -219.500018 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.424 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: 81 Temperature: 1.000000 Total energy: -623.374564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462806 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -184.924 Base-Backbone interact. energy: -1.025 local terms energy: -206.772555 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -46.405 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: 81 Temperature: 1.050000 Total energy: -575.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572559 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -204.784 Base-Backbone interact. energy: -0.318 local terms energy: -213.389421 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 10.377 (S_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: 81 Temperature: 1.100000 Total energy: -498.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196569 (E_RNA) where: Base-Base interactions energy: -312.635 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.023 local terms energy: -185.538473 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -42.310 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -533.110126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.110126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376006 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.920 local terms energy: -186.191137 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.123 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: 81 Temperature: 1.200000 Total energy: -437.075266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.075266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.110800 (E_RNA) where: Base-Base interactions energy: -287.773 where: short stacking energy: -142.606 Base-Backbone interact. energy: -1.067 local terms energy: -148.271139 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -389.175307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025540 (E_RNA) where: Base-Base interactions energy: -225.481 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.270 local terms energy: -164.273755 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.850 (S_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: 81 Temperature: 1.300000 Total energy: -384.111163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.111163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.638931 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.258 local terms energy: -148.031583 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -348.669124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.669124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.669124 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -98.172 Base-Backbone interact. energy: 4.735 local terms energy: -134.689790 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -710.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.900754 (E_RNA) where: Base-Base interactions energy: -475.442 where: short stacking energy: -224.001 Base-Backbone interact. energy: -1.733 local terms energy: -233.726127 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -68.548 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -622.280797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.280797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.581424 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -196.916 Base-Backbone interact. energy: -1.952 local terms energy: -197.567955 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -50.870 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: 82 Temperature: 1.000000 Total energy: -598.029622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.077868 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -164.226 Base-Backbone interact. energy: -2.618 local terms energy: -179.646001 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -33.163 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -581.797211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533628 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.379 local terms energy: -211.470641 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 8.736 (S_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: 82 Temperature: 1.100000 Total energy: -554.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142705 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -171.766 Base-Backbone interact. energy: -1.030 local terms energy: -196.683994 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -41.469 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -485.325524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.325524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648183 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -145.330 Base-Backbone interact. energy: -1.670 local terms energy: -192.716345 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -43.968 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -454.064422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.064422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.192705 (E_RNA) where: Base-Base interactions energy: -283.946 where: short stacking energy: -133.635 Base-Backbone interact. energy: 0.481 local terms energy: -170.728150 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -31.569 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: 82 Temperature: 1.250000 Total energy: -415.178481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.178481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.386267 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.271 local terms energy: -152.380622 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -25.064 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -425.117498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.117498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514118 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.919 local terms energy: -151.759819 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -21.633 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -365.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.572866 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.709 local terms energy: -152.461185 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -706.253030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.253030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.298754 (E_RNA) where: Base-Base interactions energy: -452.315 where: short stacking energy: -213.661 Base-Backbone interact. energy: -0.948 local terms energy: -253.035536 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -69.723 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -646.310189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.310189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.336096 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -200.585 Base-Backbone interact. energy: -1.774 local terms energy: -225.792238 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -592.063304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316803 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.130 local terms energy: -194.793928 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -37.018 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -589.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646976 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.728 local terms energy: -210.114959 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 8.163 (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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -543.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101838 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.798 local terms energy: -193.081565 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -41.500 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -472.589918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.589918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950331 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.220 local terms energy: -190.811372 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -37.404 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -513.031641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.085550 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -163.927 Base-Backbone interact. energy: -1.431 local terms energy: -185.700697 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -410.839264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.917855 (E_RNA) where: Base-Base interactions energy: -264.533 where: short stacking energy: -120.957 Base-Backbone interact. energy: 6.636 local terms energy: -153.021399 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -20.441 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -358.557214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.726320 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -93.741 Base-Backbone interact. energy: -1.131 local terms energy: -157.006441 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -24.026 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -353.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.112692 (E_RNA) where: Base-Base interactions energy: -217.396 where: short stacking energy: -93.880 Base-Backbone interact. energy: -1.265 local terms energy: -135.450934 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -11.066 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -703.250710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.250710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.350747 (E_RNA) where: Base-Base interactions energy: -468.943 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.563 local terms energy: -233.845468 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -68.118 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -645.530663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.530663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.933528 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -204.215 Base-Backbone interact. energy: -0.748 local terms energy: -211.865606 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.187 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.374749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501240 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -180.689 Base-Backbone interact. energy: -0.616 local terms energy: -181.263362 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -38.576 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -599.939640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894076 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -199.248 Base-Backbone interact. energy: -0.292 local terms energy: -204.954495 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 7.954 (S_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: 84 Temperature: 1.100000 Total energy: -547.570074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702693 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -175.051 Base-Backbone interact. energy: -1.463 local terms energy: -183.145022 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -506.800634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916709 (E_RNA) where: Base-Base interactions energy: -313.430 where: short stacking energy: -151.221 Base-Backbone interact. energy: -1.195 local terms energy: -192.291554 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -39.053 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -438.386480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.653567 (E_RNA) where: Base-Base interactions energy: -277.094 where: short stacking energy: -130.167 Base-Backbone interact. energy: 1.804 local terms energy: -163.362747 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -26.135 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -427.239408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.239408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.357001 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -119.384 Base-Backbone interact. energy: 0.966 local terms energy: -169.925963 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -30.804 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -360.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154448 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -107.810 Base-Backbone interact. energy: -1.297 local terms energy: -130.031177 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -11.534 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: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -362.097049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.097049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.225442 (E_RNA) where: Base-Base interactions energy: -230.655 where: short stacking energy: -108.327 Base-Backbone interact. energy: -0.782 local terms energy: -130.788287 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -16.000 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -716.848270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.848270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.957264 (E_RNA) where: Base-Base interactions energy: -487.784 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.559 local terms energy: -228.614049 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -70.405 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: 85 Temperature: 0.950000 Total energy: -613.494704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.494704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520908 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.532 local terms energy: -208.427798 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -605.515752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.515752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118310 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -185.745 Base-Backbone interact. energy: -1.425 local terms energy: -195.124510 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -592.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810795 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.204 local terms energy: -216.388695 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 6.951 (S_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: 85 Temperature: 1.100000 Total energy: -540.171522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.634593 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -171.888 Base-Backbone interact. energy: -1.636 local terms energy: -175.128970 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -38.530 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -493.386497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403584 (E_RNA) where: Base-Base interactions energy: -313.742 where: short stacking energy: -154.846 Base-Backbone interact. energy: 1.478 local terms energy: -181.139423 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -40.698 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -483.544584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.544584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627687 (E_RNA) where: Base-Base interactions energy: -290.229 where: short stacking energy: -129.601 Base-Backbone interact. energy: -1.861 local terms energy: -191.537620 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -39.104 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -450.085770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.085770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.590886 (E_RNA) where: Base-Base interactions energy: -293.056 where: short stacking energy: -142.508 Base-Backbone interact. energy: -1.851 local terms energy: -155.684159 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -26.134 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -375.502372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.502372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455974 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -104.285 Base-Backbone interact. energy: -1.833 local terms energy: -147.478817 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.954 (S_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: 85 Temperature: 1.350000 Total energy: -344.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.282549 (E_RNA) where: Base-Base interactions energy: -200.197 where: short stacking energy: -99.110 Base-Backbone interact. energy: -1.486 local terms energy: -142.599093 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -14.301 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: 86 Temperature: 0.900000 Total energy: -700.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.980195 (E_RNA) where: Base-Base interactions energy: -461.742 where: short stacking energy: -226.572 Base-Backbone interact. energy: -1.218 local terms energy: -238.020443 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -70.020 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -648.981860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.981860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046142 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -199.770 Base-Backbone interact. energy: -1.189 local terms energy: -211.207253 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -51.157 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -605.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.990013 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -199.307 Base-Backbone interact. energy: -1.855 local terms energy: -217.272034 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 8.582 (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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -575.405058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547679 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.466 local terms energy: -207.987933 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -52.402 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -558.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392464 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -181.275 Base-Backbone interact. energy: -0.960 local terms energy: -183.820326 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -41.047 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: 86 Temperature: 1.150000 Total energy: -476.979638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984057 (E_RNA) where: Base-Base interactions energy: -294.313 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.447 local terms energy: -182.223975 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -32.299 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -457.209360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.209360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243601 (E_RNA) where: Base-Base interactions energy: -290.355 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.930 local terms energy: -165.959049 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -30.344 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -439.342045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.662959 (E_RNA) where: Base-Base interactions energy: -279.911 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.073 local terms energy: -159.678774 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.770 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -357.812057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.812057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.752798 (E_RNA) where: Base-Base interactions energy: -195.558 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.437 local terms energy: -163.757946 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 1.941 (S_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: 86 Temperature: 1.350000 Total energy: -347.324883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.324883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.601708 (E_RNA) where: Base-Base interactions energy: -214.061 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.154 local terms energy: -133.386316 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -15.183 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -691.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.807556 (E_RNA) where: Base-Base interactions energy: -462.147 where: short stacking energy: -220.648 Base-Backbone interact. energy: -0.930 local terms energy: -228.729982 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -63.738 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -639.900975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.900975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.935265 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -193.013 Base-Backbone interact. energy: -1.043 local terms energy: -216.005951 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -47.514 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -596.492318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036588 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -189.757 Base-Backbone interact. energy: 0.197 local terms energy: -208.635376 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 8.544 (S_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: 87 Temperature: 1.050000 Total energy: -563.791994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279825 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -172.323 Base-Backbone interact. energy: -1.762 local terms energy: -203.098902 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -44.247 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -550.953218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.217760 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -159.085 Base-Backbone interact. energy: -1.016 local terms energy: -201.721573 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -42.074 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -484.261637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.261637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308937 (E_RNA) where: Base-Base interactions energy: -323.409 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.622 local terms energy: -160.277153 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -26.627 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -486.566866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.354068 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.105 local terms energy: -172.570857 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.787 (S_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: 87 Temperature: 1.250000 Total energy: -401.681116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.983398 (E_RNA) where: Base-Base interactions energy: -241.784 where: short stacking energy: -116.843 Base-Backbone interact. energy: 0.203 local terms energy: -160.402490 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -17.635 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -378.284883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438327 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -104.887 Base-Backbone interact. energy: 0.269 local terms energy: -161.809187 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -18.991 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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -382.552528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.552528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.385462 (E_RNA) where: Base-Base interactions energy: -226.867 where: short stacking energy: -101.397 Base-Backbone interact. energy: -1.519 local terms energy: -154.999513 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -24.469 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -671.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.669983 (E_RNA) where: Base-Base interactions energy: -453.478 where: short stacking energy: -204.904 Base-Backbone interact. energy: -0.989 local terms energy: -217.202607 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -47.118 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -678.857629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.857629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.961397 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -191.932 Base-Backbone interact. energy: -0.619 local terms energy: -230.780472 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -59.777 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -607.529613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626490 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.677 local terms energy: -210.635761 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -595.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.319525 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -206.521 Base-Backbone interact. energy: -0.619 local terms energy: -205.429054 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 12.858 (S_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: 88 Temperature: 1.100000 Total energy: -584.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663760 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.844 local terms energy: -187.104133 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -40.380 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -513.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026895 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -148.361 Base-Backbone interact. energy: -1.094 local terms energy: -192.781140 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -43.827 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -463.874630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.874630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.423382 (E_RNA) where: Base-Base interactions energy: -278.957 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.519 local terms energy: -184.947343 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -39.376 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -395.076755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253705 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.169 local terms energy: -167.538380 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -25.370 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -382.251252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.251252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.481087 (E_RNA) where: Base-Base interactions energy: -230.671 where: short stacking energy: -115.844 Base-Backbone interact. energy: 1.627 local terms energy: -153.437548 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -26.618 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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -341.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.057825 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -94.001 Base-Backbone interact. energy: -1.845 local terms energy: -148.216669 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -651.327868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.327868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.378719 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.536 local terms energy: -200.754867 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -704.873138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.873138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.968543 (E_RNA) where: Base-Base interactions energy: -470.619 where: short stacking energy: -231.279 Base-Backbone interact. energy: -1.269 local terms energy: -233.080422 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -66.305 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: 89 Temperature: 1.000000 Total energy: -609.639649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803499 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -187.512 Base-Backbone interact. energy: -1.065 local terms energy: -191.259266 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -47.931 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -593.708073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.507893 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -201.825 Base-Backbone interact. energy: -0.278 local terms energy: -201.111314 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -57.898 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -556.611827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.479215 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.784 local terms energy: -192.824093 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -479.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514159 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.385 local terms energy: -160.529310 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -41.025 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -472.282045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172216 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -137.546 Base-Backbone interact. energy: -1.565 local terms energy: -173.147299 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.890 (S_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: 89 Temperature: 1.250000 Total energy: -445.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.323456 (E_RNA) where: Base-Base interactions energy: -286.971 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.809 local terms energy: -157.543544 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -24.726 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: 89 Temperature: 1.300000 Total energy: -354.947826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.360199 (E_RNA) where: Base-Base interactions energy: -203.404 where: short stacking energy: -87.856 Base-Backbone interact. energy: -1.020 local terms energy: -151.936886 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 1.412 (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: 89 Temperature: 1.350000 Total energy: -346.282387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.469299 (E_RNA) where: Base-Base interactions energy: -187.578 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.233 local terms energy: -158.658400 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -18.087 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -701.623262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.623262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.694736 (E_RNA) where: Base-Base interactions energy: -466.539 where: short stacking energy: -221.564 Base-Backbone interact. energy: -1.756 local terms energy: -233.399913 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -67.274 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -620.927485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.927485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.973742 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.673 local terms energy: -200.198745 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -39.105 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -621.068402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.068402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.381534 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -194.297 Base-Backbone interact. energy: -1.177 local terms energy: -226.616058 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 8.313 (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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -571.264729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809520 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -184.374 Base-Backbone interact. energy: -1.006 local terms energy: -177.342505 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -43.730 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -572.663060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992549 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -189.399 Base-Backbone interact. energy: -1.217 local terms energy: -187.046334 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.958 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -470.534519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.534519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795821 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.239 local terms energy: -178.880989 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -31.106 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -488.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.080144 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.158 local terms energy: -157.594568 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -28.294 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -397.089709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.089709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482755 (E_RNA) where: Base-Base interactions energy: -252.068 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.936 local terms energy: -145.478573 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 1.393 (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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -367.646894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.646894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812586 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -107.018 Base-Backbone interact. energy: 0.215 local terms energy: -145.512617 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -16.393 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -336.372659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.372659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.570264 (E_RNA) where: Base-Base interactions energy: -202.252 where: short stacking energy: -99.770 Base-Backbone interact. energy: 1.513 local terms energy: -135.831968 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -12.917 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -699.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.854245 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -231.292 Base-Backbone interact. energy: -1.416 local terms energy: -214.381288 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -60.583 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -654.456041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.456041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.536279 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -204.665 Base-Backbone interact. energy: -1.133 local terms energy: -212.282589 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -621.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.005552 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -215.701 Base-Backbone interact. energy: 1.508 local terms energy: -209.067313 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 9.863 (S_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: 91 Temperature: 1.050000 Total energy: -551.864055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894182 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -183.577 Base-Backbone interact. energy: -0.639 local terms energy: -188.777043 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.449249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817301 (E_RNA) where: Base-Base interactions energy: -321.119 where: short stacking energy: -156.062 Base-Backbone interact. energy: -1.102 local terms energy: -209.596437 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -42.697 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -496.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.017119 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.417 local terms energy: -174.547923 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -29.598 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -487.414136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619354 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -146.451 Base-Backbone interact. energy: -1.951 local terms energy: -184.468796 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -383.225587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744790 (E_RNA) where: Base-Base interactions energy: -220.212 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.954 local terms energy: -162.578165 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -15.409 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -370.886180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.056679 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -98.303 Base-Backbone interact. energy: 1.682 local terms energy: -148.494226 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -17.033 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -335.848131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.848131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066881 (E_RNA) where: Base-Base interactions energy: -204.982 where: short stacking energy: -88.011 Base-Backbone interact. energy: 0.928 local terms energy: -132.013135 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -11.201 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -707.242465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.242465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.250590 (E_RNA) where: Base-Base interactions energy: -471.593 where: short stacking energy: -212.342 Base-Backbone interact. energy: -1.768 local terms energy: -233.889161 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -63.336 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -630.353118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.353118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.627423 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -188.270 Base-Backbone interact. energy: -0.955 local terms energy: -207.011158 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -43.345 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -644.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.284105 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -218.429 Base-Backbone interact. energy: -0.440 local terms energy: -236.426561 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: 9.530 (S_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: 92 Temperature: 1.050000 Total energy: -562.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888866 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.313 local terms energy: -195.390103 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -44.306 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.369106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384223 (E_RNA) where: Base-Base interactions energy: -339.322 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.432 local terms energy: -179.630534 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.084 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -525.676531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.676531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851751 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -156.191 Base-Backbone interact. energy: -1.183 local terms energy: -181.753117 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.986 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -469.063019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.416586 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.890 local terms energy: -181.507962 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -26.813 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -385.276726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444030 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -114.280 Base-Backbone interact. energy: 1.592 local terms energy: -152.417907 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -28.734 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -369.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.121793 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.447 local terms energy: -156.982351 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -16.048 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -380.178282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.400092 (E_RNA) where: Base-Base interactions energy: -230.365 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.432 local terms energy: -149.602903 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -22.388 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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -710.529267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.649206 (E_RNA) where: Base-Base interactions energy: -478.215 where: short stacking energy: -224.394 Base-Backbone interact. energy: -1.879 local terms energy: -230.554922 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -67.426 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -650.636086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.636086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.400082 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.057 local terms energy: -230.155461 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 11.764 (S_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: 93 Temperature: 1.000000 Total energy: -625.072282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.072282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363672 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -175.631 Base-Backbone interact. energy: 0.969 local terms energy: -208.876422 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -44.155 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -540.148025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.148025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318718 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.646 local terms energy: -199.727860 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -41.624 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -517.080318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591596 (E_RNA) where: Base-Base interactions energy: -333.126 where: short stacking energy: -167.031 Base-Backbone interact. energy: -1.121 local terms energy: -183.344454 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -39.184 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -525.915132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.915132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279756 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -151.682 Base-Backbone interact. energy: 2.464 local terms energy: -181.070407 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.171 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -453.598251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946033 (E_RNA) where: Base-Base interactions energy: -278.477 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.370 local terms energy: -175.099843 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -36.286 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -451.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.126835 (E_RNA) where: Base-Base interactions energy: -277.073 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.061 local terms energy: -174.114636 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -363.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.988494 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -98.750 Base-Backbone interact. energy: -1.840 local terms energy: -142.804284 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -365.908273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.908273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.231549 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -101.254 Base-Backbone interact. energy: 4.800 local terms energy: -145.619745 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -12.218 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -709.555413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.555413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.555413 (E_RNA) where: Base-Base interactions energy: -476.041 where: short stacking energy: -212.508 Base-Backbone interact. energy: -1.927 local terms energy: -231.587234 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -634.089208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.089208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.798091 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -216.202 Base-Backbone interact. energy: -0.164 local terms energy: -221.513470 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 7.709 (S_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: 94 Temperature: 1.000000 Total energy: -611.703923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.082983 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -178.431 Base-Backbone interact. energy: -2.536 local terms energy: -205.448933 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -41.605 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -575.582812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762238 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.592 local terms energy: -199.988847 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.375 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -484.355716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867032 (E_RNA) where: Base-Base interactions energy: -313.368 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.244 local terms energy: -171.255670 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.360 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -508.737682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998571 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.826 local terms energy: -177.306933 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -42.457 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -460.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254507 (E_RNA) where: Base-Base interactions energy: -285.592 where: short stacking energy: -141.273 Base-Backbone interact. energy: -1.026 local terms energy: -173.637030 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -32.250 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -413.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.498826 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -125.721 Base-Backbone interact. energy: -1.154 local terms energy: -149.657536 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -33.330 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -403.054585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.373278 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -119.299 Base-Backbone interact. energy: -1.145 local terms energy: -153.398465 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 1.319 (S_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: 94 Temperature: 1.350000 Total energy: -381.133098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.133098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.502808 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -105.145 Base-Backbone interact. energy: -1.226 local terms energy: -140.114362 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -17.194 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -715.074312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.074312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.094596 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -224.007 Base-Backbone interact. energy: -0.935 local terms energy: -224.745237 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -63.432 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -641.262006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.555942 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -216.252 Base-Backbone interact. energy: -0.323 local terms energy: -225.791235 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 8.294 (S_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: 95 Temperature: 1.000000 Total energy: -616.181772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.181772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.374693 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.372 local terms energy: -181.280357 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -45.994 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -580.865315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335844 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -187.254 Base-Backbone interact. energy: -0.680 local terms energy: -205.660978 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -53.811 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -499.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.158760 (E_RNA) where: Base-Base interactions energy: -304.415 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.589 local terms energy: -195.154649 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -41.538 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -477.686296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780806 (E_RNA) where: Base-Base interactions energy: -299.095 where: short stacking energy: -129.695 Base-Backbone interact. energy: 0.593 local terms energy: -179.278234 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -31.383 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: 95 Temperature: 1.200000 Total energy: -485.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076719 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.466 local terms energy: -177.784842 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -35.126 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -421.096716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.096716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.147835 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.455 local terms energy: -160.876527 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -30.870 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -369.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948353 (E_RNA) where: Base-Base interactions energy: -211.383 where: short stacking energy: -107.479 Base-Backbone interact. energy: 0.094 local terms energy: -158.659402 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -28.553 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -366.235732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.485708 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.479 local terms energy: -154.093770 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -23.914 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -710.540277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.540277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.583229 (E_RNA) where: Base-Base interactions energy: -483.172 where: short stacking energy: -233.967 Base-Backbone interact. energy: 0.402 local terms energy: -227.813454 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -639.284449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.284449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.586805 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -212.369 Base-Backbone interact. energy: 0.662 local terms energy: -233.084355 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 7.302 (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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -633.915930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.915930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.978164 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.535 local terms energy: -209.496109 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -46.042 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -568.462848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620930 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -188.025 Base-Backbone interact. energy: 0.285 local terms energy: -212.876524 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -53.751 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -508.688387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749000 (E_RNA) where: Base-Base interactions energy: -336.168 where: short stacking energy: -177.077 Base-Backbone interact. energy: -0.758 local terms energy: -171.823159 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -43.704 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -462.659762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.659762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.055218 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.127 local terms energy: -174.431753 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -29.233 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -458.401425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.401425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439908 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -131.571 Base-Backbone interact. energy: 0.003 local terms energy: -178.598583 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 1.038 (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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -465.267960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.267960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772172 (E_RNA) where: Base-Base interactions energy: -301.856 where: short stacking energy: -138.000 Base-Backbone interact. energy: -1.197 local terms energy: -162.719411 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -30.959 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -403.069192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.459121 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -109.582 Base-Backbone interact. energy: -0.880 local terms energy: -143.597580 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -18.793 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -356.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681444 (E_RNA) where: Base-Base interactions energy: -212.182 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.430 local terms energy: -144.069650 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -22.671 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -731.528450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.528450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.591404 (E_RNA) where: Base-Base interactions energy: -487.768 where: short stacking energy: -226.837 Base-Backbone interact. energy: -0.065 local terms energy: -243.758232 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -71.830 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: 97 Temperature: 0.950000 Total energy: -639.061044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.061044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.844874 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -206.498 Base-Backbone interact. energy: -0.159 local terms energy: -240.348789 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 7.784 (S_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: -614.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158099 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -187.568 Base-Backbone interact. energy: 0.012 local terms energy: -207.869867 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -53.124 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -574.278410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000682 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -183.704 Base-Backbone interact. energy: -0.303 local terms energy: -191.147628 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.722 (S_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: 97 Temperature: 1.100000 Total energy: -517.468338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.952467 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.446 local terms energy: -183.358498 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -42.332 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -483.738851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887150 (E_RNA) where: Base-Base interactions energy: -320.803 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.083 local terms energy: -163.001124 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -41.830 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: 97 Temperature: 1.200000 Total energy: -427.580604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.580604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.066804 (E_RNA) where: Base-Base interactions energy: -255.088 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.898 local terms energy: -172.081384 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -27.168 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -422.302945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.302945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.544493 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -133.915 Base-Backbone interact. energy: -1.760 local terms energy: -159.422604 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -24.360 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -418.838080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.838080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.906092 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.776 local terms energy: -151.727016 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -335.227413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680595 (E_RNA) where: Base-Base interactions energy: -184.984 where: short stacking energy: -85.602 Base-Backbone interact. energy: 0.444 local terms energy: -151.140116 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -11.085 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -715.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.814594 (E_RNA) where: Base-Base interactions energy: -493.258 where: short stacking energy: -229.578 Base-Backbone interact. energy: -1.365 local terms energy: -221.192110 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -63.389 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -658.660495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.665761 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -212.897 Base-Backbone interact. energy: -1.077 local terms energy: -234.377207 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 8.005 (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: 98 Temperature: 1.000000 Total energy: -594.852253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914089 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -178.941 Base-Backbone interact. energy: 0.061 local terms energy: -197.855964 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -39.100 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -595.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441811 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -192.576 Base-Backbone interact. energy: -0.694 local terms energy: -206.323585 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.796 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -529.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604543 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.147 local terms energy: -207.697481 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -47.553 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -480.732012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.732012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461026 (E_RNA) where: Base-Base interactions energy: -310.075 where: short stacking energy: -132.468 Base-Backbone interact. energy: 3.071 local terms energy: -174.456642 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -36.150 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -479.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420518 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.839 local terms energy: -192.519838 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -31.393 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -408.634737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.634737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685978 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.777 local terms energy: -148.937139 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -15.821 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -443.625430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.625430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.642453 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -129.395 Base-Backbone interact. energy: 1.361 local terms energy: -155.575718 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -343.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.899452 (E_RNA) where: Base-Base interactions energy: -205.374 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.511 local terms energy: -138.014932 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -723.141205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.141205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.209047 (E_RNA) where: Base-Base interactions energy: -473.759 where: short stacking energy: -228.886 Base-Backbone interact. energy: 1.531 local terms energy: -250.981385 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -70.781 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -634.288941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.288941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.386478 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -196.311 Base-Backbone interact. energy: -0.989 local terms energy: -208.339480 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -45.788 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -636.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.140844 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.667 local terms energy: -229.963300 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: 8.248 (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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -620.334789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.334789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.824065 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -200.724 Base-Backbone interact. energy: -0.256 local terms energy: -195.093937 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.664 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -505.623825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688001 (E_RNA) where: Base-Base interactions energy: -324.924 where: short stacking energy: -168.967 Base-Backbone interact. energy: -1.860 local terms energy: -178.903801 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.794 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: 99 Temperature: 1.150000 Total energy: -526.661589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142036 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -162.735 Base-Backbone interact. energy: 5.154 local terms energy: -213.656637 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -57.160 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -458.455132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.455132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635276 (E_RNA) where: Base-Base interactions energy: -288.394 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.568 local terms energy: -169.674098 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -36.729 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: 99 Temperature: 1.250000 Total energy: -397.677038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.677038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.709935 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.620 local terms energy: -137.745139 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -11.136 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: 99 Temperature: 1.300000 Total energy: -430.848943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.848943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.212482 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -107.931 Base-Backbone interact. energy: 3.388 local terms energy: -169.307842 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -28.769 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -395.011978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.108013 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.881 local terms energy: -166.204777 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -726.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.442626 (E_RNA) where: Base-Base interactions energy: -486.923 where: short stacking energy: -223.813 Base-Backbone interact. energy: 2.458 local terms energy: -241.977603 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -62.925 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -619.405463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.405463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.458024 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -192.981 Base-Backbone interact. energy: -1.501 local terms energy: -212.289273 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -638.529201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.529201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.703685 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -205.369 Base-Backbone interact. energy: -1.970 local terms energy: -204.421977 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -53.398 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -594.326137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769859 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -199.562 Base-Backbone interact. energy: 1.829 local terms energy: -221.934522 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 8.444 (S_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: 100 Temperature: 1.100000 Total energy: -491.943765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.943765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489706 (E_RNA) where: Base-Base interactions energy: -292.601 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.488 local terms energy: -199.400909 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -42.321 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -459.120302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.120302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151313 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -135.056 Base-Backbone interact. energy: 0.419 local terms energy: -181.476691 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -38.214 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -462.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.018323 (E_RNA) where: Base-Base interactions energy: -284.496 where: short stacking energy: -133.855 Base-Backbone interact. energy: -1.293 local terms energy: -177.229936 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -30.098 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: 100 Temperature: 1.250000 Total energy: -418.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.034176 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -121.626 Base-Backbone interact. energy: 1.726 local terms energy: -172.787796 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -20.411 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -416.911554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.911554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.989309 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.695 local terms energy: -159.226781 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -354.482257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.482257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734371 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.793 local terms energy: -141.389217 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -706.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.235242 (E_RNA) where: Base-Base interactions energy: -472.275 where: short stacking energy: -230.759 Base-Backbone interact. energy: -0.980 local terms energy: -232.980025 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -67.908 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -637.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.152003 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -209.008 Base-Backbone interact. energy: -0.350 local terms energy: -222.730201 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -57.680 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -621.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.067837 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -190.545 Base-Backbone interact. energy: -1.734 local terms energy: -189.297038 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.223 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -607.289996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386208 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -204.424 Base-Backbone interact. energy: -1.378 local terms energy: -212.723055 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 8.096 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -517.926621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.986318 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -160.346 Base-Backbone interact. energy: -1.759 local terms energy: -180.269409 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.855 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: 101 Temperature: 1.150000 Total energy: -487.871697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878793 (E_RNA) where: Base-Base interactions energy: -295.520 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.853 local terms energy: -191.505275 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -26.771 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -453.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.607002 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -144.493 Base-Backbone interact. energy: -2.022 local terms energy: -158.161504 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -35.583 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: 101 Temperature: 1.250000 Total energy: -363.654224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.654224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754887 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -97.159 Base-Backbone interact. energy: -1.624 local terms energy: -140.332089 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -391.193338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385820 (E_RNA) where: Base-Base interactions energy: -238.731 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.730 local terms energy: -151.924157 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -15.416 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -332.302324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.302324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443903 (E_RNA) where: Base-Base interactions energy: -185.195 where: short stacking energy: -83.304 Base-Backbone interact. energy: 0.035 local terms energy: -147.284106 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -8.371 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -716.974568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.974568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.994088 (E_RNA) where: Base-Base interactions energy: -486.020 where: short stacking energy: -218.310 Base-Backbone interact. energy: -1.970 local terms energy: -229.003963 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -645.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.674006 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -195.508 Base-Backbone interact. energy: -2.052 local terms energy: -222.987832 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -56.679 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447996 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -180.060 Base-Backbone interact. energy: 1.835 local terms energy: -185.421762 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.832 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -574.803699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712848 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -190.174 Base-Backbone interact. energy: 0.239 local terms energy: -208.423596 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 8.909 (S_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: 102 Temperature: 1.100000 Total energy: -514.525655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633079 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -152.188 Base-Backbone interact. energy: -2.853 local terms energy: -187.169670 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -36.345 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -466.719468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.719468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.289512 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -142.798 Base-Backbone interact. energy: 0.906 local terms energy: -183.633559 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -35.952 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -439.506111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.506111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.902329 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.832 local terms energy: -163.282823 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -28.201 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -387.209672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.807865 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -115.601 Base-Backbone interact. energy: 1.468 local terms energy: -165.146683 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -22.135 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -372.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.321458 (E_RNA) where: Base-Base interactions energy: -226.711 where: short stacking energy: -100.365 Base-Backbone interact. energy: -0.577 local terms energy: -146.033541 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -13.942 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -384.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508094 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.679 local terms energy: -158.600525 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 1.538 (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: 103 Temperature: 0.900000 Total energy: -698.905870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.905870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.930331 (E_RNA) where: Base-Base interactions energy: -469.813 where: short stacking energy: -213.138 Base-Backbone interact. energy: -1.018 local terms energy: -228.100058 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -64.209 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -648.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.829461 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -212.752 Base-Backbone interact. energy: -0.351 local terms energy: -226.646077 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -59.251 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -623.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.762572 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -170.775 Base-Backbone interact. energy: -1.301 local terms energy: -210.165474 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -45.300 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -578.213522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902101 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -199.117 Base-Backbone interact. energy: 0.366 local terms energy: -213.680532 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 9.689 (S_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: -500.120357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241054 (E_RNA) where: Base-Base interactions energy: -319.328 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.693 local terms energy: -180.219182 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.737 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -478.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.057061 (E_RNA) where: Base-Base interactions energy: -316.562 where: short stacking energy: -135.933 Base-Backbone interact. energy: -1.230 local terms energy: -161.265163 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -27.507 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -462.146162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.146162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338530 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -143.491 Base-Backbone interact. energy: 3.280 local terms energy: -179.249468 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -32.815 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -376.496929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.701697 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -100.473 Base-Backbone interact. energy: 0.263 local terms energy: -137.361128 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -10.216 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -378.509272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993521 (E_RNA) where: Base-Base interactions energy: -238.064 where: short stacking energy: -130.073 Base-Backbone interact. energy: 0.551 local terms energy: -141.479918 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -26.248 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -351.493027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.785498 (E_RNA) where: Base-Base interactions energy: -205.675 where: short stacking energy: -106.741 Base-Backbone interact. energy: -1.824 local terms energy: -144.286569 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -714.155917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.155917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.414815 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -226.253 Base-Backbone interact. energy: -0.400 local terms energy: -227.271173 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -64.489 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -636.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.550148 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -203.862 Base-Backbone interact. energy: -1.285 local terms energy: -221.744671 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.741 (S_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: 104 Temperature: 1.000000 Total energy: -621.335733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.335733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.372389 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -170.156 Base-Backbone interact. energy: 0.071 local terms energy: -185.664228 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -44.011 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -559.545596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883973 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.578 local terms energy: -198.984215 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 10.338 (S_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: 104 Temperature: 1.100000 Total energy: -484.989734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989734 (E_RNA) where: Base-Base interactions energy: -304.705 where: short stacking energy: -147.504 Base-Backbone interact. energy: -1.026 local terms energy: -179.258904 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -480.390946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.496744 (E_RNA) where: Base-Base interactions energy: -309.345 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.775 local terms energy: -170.377275 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -32.368 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -453.373083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.373083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.635112 (E_RNA) where: Base-Base interactions energy: -293.347 where: short stacking energy: -131.965 Base-Backbone interact. energy: -1.716 local terms energy: -158.572086 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -25.556 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -442.880393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.880393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.878562 (E_RNA) where: Base-Base interactions energy: -275.384 where: short stacking energy: -127.645 Base-Backbone interact. energy: -1.050 local terms energy: -167.445089 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.998 (S_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: 104 Temperature: 1.300000 Total energy: -407.214635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.214635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.563393 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.214 local terms energy: -161.741915 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -354.837617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.837617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.065773 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.594 local terms energy: -135.374530 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -13.560 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -708.314752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.314752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.479583 (E_RNA) where: Base-Base interactions energy: -468.451 where: short stacking energy: -221.038 Base-Backbone interact. energy: -1.140 local terms energy: -238.888664 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -64.791 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: 105 Temperature: 0.950000 Total energy: -627.808044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.808044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991279 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -173.881 Base-Backbone interact. energy: -1.673 local terms energy: -214.362678 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -48.555 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -612.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356904 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -192.123 Base-Backbone interact. energy: -1.051 local terms energy: -208.781485 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -55.933 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -578.981308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098047 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -178.015 Base-Backbone interact. energy: 0.663 local terms energy: -212.142751 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 9.117 (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: 105 Temperature: 1.100000 Total energy: -499.133362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.133362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754154 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -159.934 Base-Backbone interact. energy: 0.077 local terms energy: -183.769755 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -40.044 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -477.733333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200311 (E_RNA) where: Base-Base interactions energy: -300.449 where: short stacking energy: -129.013 Base-Backbone interact. energy: 0.873 local terms energy: -178.624833 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -33.618 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -479.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.241366 (E_RNA) where: Base-Base interactions energy: -300.993 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.634 local terms energy: -178.614086 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -451.402414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.486837 (E_RNA) where: Base-Base interactions energy: -280.092 where: short stacking energy: -142.148 Base-Backbone interact. energy: -2.085 local terms energy: -169.309587 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -31.707 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -428.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.080935 (E_RNA) where: Base-Base interactions energy: -257.536 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.714 local terms energy: -171.830833 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 1.185 (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: 105 Temperature: 1.350000 Total energy: -363.670322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.670322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903667 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -109.998 Base-Backbone interact. energy: -1.243 local terms energy: -148.588113 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -27.981 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -720.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.194962 (E_RNA) where: Base-Base interactions energy: -482.942 where: short stacking energy: -220.013 Base-Backbone interact. energy: -1.877 local terms energy: -235.375774 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -67.411 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -653.695078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.695078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.943553 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -189.106 Base-Backbone interact. energy: -1.051 local terms energy: -220.601206 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -47.883 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -613.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.903929 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -198.300 Base-Backbone interact. energy: -0.168 local terms energy: -222.291306 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 0.608 (S_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: 106 Temperature: 1.050000 Total energy: -584.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566364 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -173.416 Base-Backbone interact. energy: -1.450 local terms energy: -202.158383 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 9.382 (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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.415439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669813 (E_RNA) where: Base-Base interactions energy: -330.812 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.599 local terms energy: -199.258685 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -53.184 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -506.116757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994120 (E_RNA) where: Base-Base interactions energy: -327.225 where: short stacking energy: -160.699 Base-Backbone interact. energy: 0.201 local terms energy: -179.969504 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.877 (S_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: -464.040871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.040871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001534 (E_RNA) where: Base-Base interactions energy: -294.862 where: short stacking energy: -146.151 Base-Backbone interact. energy: 1.076 local terms energy: -171.215411 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.961 (S_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: 106 Temperature: 1.250000 Total energy: -449.760944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.760944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089432 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.541 local terms energy: -174.397332 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -26.359 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -355.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421461 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -81.858 Base-Backbone interact. energy: -1.990 local terms energy: -145.850030 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -378.776636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.776636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.113277 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -116.894 Base-Backbone interact. energy: 1.213 local terms energy: -155.450072 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -27.252 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -698.931712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.931712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.282000 (E_RNA) where: Base-Base interactions energy: -473.924 where: short stacking energy: -212.464 Base-Backbone interact. energy: -1.475 local terms energy: -223.882826 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -57.916 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -646.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.497186 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -194.544 Base-Backbone interact. energy: -1.437 local terms energy: -204.987433 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -616.628895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.628895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279726 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -190.215 Base-Backbone interact. energy: -0.713 local terms energy: -216.873491 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.651 (S_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: 107 Temperature: 1.050000 Total energy: -584.680494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300557 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -191.164 Base-Backbone interact. energy: -1.090 local terms energy: -198.710822 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 11.620 (S_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: 107 Temperature: 1.100000 Total energy: -527.497905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405078 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -156.179 Base-Backbone interact. energy: 1.236 local terms energy: -182.135014 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.907 (S_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: 107 Temperature: 1.150000 Total energy: -486.978831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.978831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264646 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.071 local terms energy: -181.928280 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -37.706 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -471.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831980 (E_RNA) where: Base-Base interactions energy: -294.534 where: short stacking energy: -127.469 Base-Backbone interact. energy: -1.195 local terms energy: -176.102695 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -37.922 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -432.249417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.249417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397411 (E_RNA) where: Base-Base interactions energy: -269.649 where: short stacking energy: -124.535 Base-Backbone interact. energy: 0.238 local terms energy: -162.986678 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.935 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -398.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.484632 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.430 local terms energy: -150.647794 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.857 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -357.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.962156 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.364 local terms energy: -140.344103 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -9.886 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -689.154963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.154963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.203815 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -216.314 Base-Backbone interact. energy: 0.647 local terms energy: -237.024954 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -63.317 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -670.266487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.266487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.445908 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -201.382 Base-Backbone interact. energy: 1.004 local terms energy: -224.184381 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -591.823405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697980 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -184.920 Base-Backbone interact. energy: -0.647 local terms energy: -201.751707 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 8.875 (S_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: 108 Temperature: 1.050000 Total energy: -595.714501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440175 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -188.910 Base-Backbone interact. energy: -0.853 local terms energy: -220.273788 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -53.659 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -531.403770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.403770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698264 (E_RNA) where: Base-Base interactions energy: -336.364 where: short stacking energy: -173.473 Base-Backbone interact. energy: 1.469 local terms energy: -196.803428 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -48.991 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -485.343076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629217 (E_RNA) where: Base-Base interactions energy: -320.580 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.837 local terms energy: -164.212353 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -36.263 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -445.623223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.623223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895349 (E_RNA) where: Base-Base interactions energy: -275.325 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.322 local terms energy: -170.248415 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -36.531 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -439.617719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.617719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.005122 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -104.083 Base-Backbone interact. energy: -1.852 local terms energy: -141.637738 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -11.268 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -437.927967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.927967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.024689 (E_RNA) where: Base-Base interactions energy: -292.771 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.622 local terms energy: -144.631873 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -25.310 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -378.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259679 (E_RNA) where: Base-Base interactions energy: -222.589 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.814 local terms energy: -155.857001 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.343 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -688.962773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.024370 (E_RNA) where: Base-Base interactions energy: -457.969 where: short stacking energy: -199.031 Base-Backbone interact. energy: 0.060 local terms energy: -231.115756 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -626.471978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.471978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.948100 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -196.868 Base-Backbone interact. energy: 0.839 local terms energy: -224.198792 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 7.476 (S_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: 109 Temperature: 1.000000 Total energy: -662.339687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.339687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.391832 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -200.275 Base-Backbone interact. energy: -1.219 local terms energy: -218.891958 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -52.605 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: 109 Temperature: 1.050000 Total energy: -595.463929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073731 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -180.250 Base-Backbone interact. energy: -2.105 local terms energy: -210.364065 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -47.846 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -486.040932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106597 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -152.042 Base-Backbone interact. energy: 0.370 local terms energy: -178.053254 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -39.530 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -471.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399172 (E_RNA) where: Base-Base interactions energy: -287.291 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.124 local terms energy: -184.984615 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.870 (S_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: 109 Temperature: 1.200000 Total energy: -456.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499044 (E_RNA) where: Base-Base interactions energy: -273.578 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.345 local terms energy: -182.576543 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -33.355 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -410.813266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.813266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.120366 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -124.271 Base-Backbone interact. energy: -0.796 local terms energy: -154.424559 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.514 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -410.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718302 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.979 local terms energy: -155.080486 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -18.667 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: 109 Temperature: 1.350000 Total energy: -369.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.523339 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.718 local terms energy: -151.965760 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -23.000 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -705.709917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.709917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.750335 (E_RNA) where: Base-Base interactions energy: -483.051 where: short stacking energy: -213.508 Base-Backbone interact. energy: -0.832 local terms energy: -221.867491 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -62.568 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -622.073511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.182690 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -212.839 Base-Backbone interact. energy: -0.284 local terms energy: -210.181946 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 8.109 (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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -616.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401496 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.617 local terms energy: -200.712446 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -44.059 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -618.358906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.358906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393523 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -207.594 Base-Backbone interact. energy: -0.622 local terms energy: -210.615288 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -56.171 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -487.748567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.748567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804258 (E_RNA) where: Base-Base interactions energy: -307.259 where: short stacking energy: -149.257 Base-Backbone interact. energy: -1.733 local terms energy: -178.812227 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -499.524647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.524647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628437 (E_RNA) where: Base-Base interactions energy: -321.350 where: short stacking energy: -159.662 Base-Backbone interact. energy: 0.258 local terms energy: -178.536919 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -424.079716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.079716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.243164 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -118.057 Base-Backbone interact. energy: -2.067 local terms energy: -164.328582 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -23.967 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: 110 Temperature: 1.250000 Total energy: -391.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.038466 (E_RNA) where: Base-Base interactions energy: -233.892 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.624 local terms energy: -157.522304 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -19.150 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: 110 Temperature: 1.300000 Total energy: -373.911085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.911085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.229029 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -113.066 Base-Backbone interact. energy: -1.446 local terms energy: -152.029523 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -20.541 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -345.592357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.592357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.733316 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.387 local terms energy: -127.520370 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -13.748 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: 111 Temperature: 0.900000 Total energy: -698.221842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.221842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.409095 (E_RNA) where: Base-Base interactions energy: -467.351 where: short stacking energy: -218.946 Base-Backbone interact. energy: -1.551 local terms energy: -229.507681 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -61.919 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -647.273367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.273367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.399236 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -190.440 Base-Backbone interact. energy: -1.561 local terms energy: -193.238401 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -44.019 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599477 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -194.630 Base-Backbone interact. energy: -0.700 local terms energy: -213.661802 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 8.840 (S_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: 111 Temperature: 1.050000 Total energy: -598.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710443 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -181.419 Base-Backbone interact. energy: 1.570 local terms energy: -214.039750 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -54.422 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -490.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897095 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.845 local terms energy: -187.345575 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -453.853974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.853974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861580 (E_RNA) where: Base-Base interactions energy: -279.755 where: short stacking energy: -134.189 Base-Backbone interact. energy: -1.150 local terms energy: -172.956720 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -33.537 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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -445.846246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958063 (E_RNA) where: Base-Base interactions energy: -283.760 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.379 local terms energy: -161.819384 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.793 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -384.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634685 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -120.836 Base-Backbone interact. energy: -1.506 local terms energy: -148.678963 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -23.126 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -378.469821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.469821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873292 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -110.376 Base-Backbone interact. energy: 0.136 local terms energy: -159.722070 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -17.383 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -350.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391572 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -99.744 Base-Backbone interact. energy: -1.324 local terms energy: -149.260917 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -692.313209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.409865 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -218.949 Base-Backbone interact. energy: -1.764 local terms energy: -230.772141 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -64.990 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -661.623248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.623248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.674036 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -191.897 Base-Backbone interact. energy: -1.849 local terms energy: -214.705176 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -52.163 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.185749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959524 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -178.822 Base-Backbone interact. energy: -0.331 local terms energy: -205.944222 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 7.774 (S_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: 112 Temperature: 1.050000 Total energy: -594.107905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636717 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -199.717 Base-Backbone interact. energy: -0.716 local terms energy: -199.497945 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -52.703 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -471.234205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.496948 (E_RNA) where: Base-Base interactions energy: -294.227 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.919 local terms energy: -178.188642 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -31.630 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: 112 Temperature: 1.150000 Total energy: -474.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.826760 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -139.082 Base-Backbone interact. energy: 0.141 local terms energy: -178.663310 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -36.405 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -456.970644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.970644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089917 (E_RNA) where: Base-Base interactions energy: -283.661 where: short stacking energy: -129.620 Base-Backbone interact. energy: 1.367 local terms energy: -174.795593 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -387.545859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.040905 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -119.467 Base-Backbone interact. energy: 2.934 local terms energy: -158.329501 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -22.540 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -382.349437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657951 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.729 local terms energy: -149.858945 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -22.576 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -352.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174490 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.489 local terms energy: -146.573023 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.646 (S_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: 113 Temperature: 0.900000 Total energy: -706.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.530124 (E_RNA) where: Base-Base interactions energy: -468.181 where: short stacking energy: -221.787 Base-Backbone interact. energy: -1.071 local terms energy: -237.277614 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -60.961 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -648.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.543061 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -188.326 Base-Backbone interact. energy: 0.414 local terms energy: -210.506979 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -50.182 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -614.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.019712 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -194.072 Base-Backbone interact. energy: -0.189 local terms energy: -221.939574 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 8.596 (S_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: 113 Temperature: 1.050000 Total energy: -612.681975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.681975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712752 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -189.444 Base-Backbone interact. energy: -1.046 local terms energy: -197.655363 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -478.341240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.341240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418462 (E_RNA) where: Base-Base interactions energy: -298.353 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.834 local terms energy: -179.231135 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -484.745487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.745487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.662739 (E_RNA) where: Base-Base interactions energy: -312.021 where: short stacking energy: -139.933 Base-Backbone interact. energy: -1.214 local terms energy: -172.428119 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -33.562 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -447.157321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.157321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945112 (E_RNA) where: Base-Base interactions energy: -273.675 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.287 local terms energy: -173.982600 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.788 (S_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: 113 Temperature: 1.250000 Total energy: -404.715876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.715876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.125321 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.375 local terms energy: -159.483946 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -24.418 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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -360.339715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374230 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -102.412 Base-Backbone interact. energy: 1.548 local terms energy: -136.707627 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -335.934018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.934018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.117589 (E_RNA) where: Base-Base interactions energy: -197.776 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.337 local terms energy: -138.004633 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -10.427 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: 114 Temperature: 0.900000 Total energy: -691.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.769208 (E_RNA) where: Base-Base interactions energy: -461.715 where: short stacking energy: -218.707 Base-Backbone interact. energy: -2.183 local terms energy: -227.870987 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -63.095 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -657.238789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.238789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.409392 (E_RNA) where: Base-Base interactions energy: -451.515 where: short stacking energy: -183.452 Base-Backbone interact. energy: 0.394 local terms energy: -206.288019 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -47.420 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -635.696502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.696502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.866391 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -200.375 Base-Backbone interact. energy: -1.719 local terms energy: -221.205976 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -58.124 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -560.531871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268588 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -174.146 Base-Backbone interact. energy: 2.417 local terms energy: -200.977947 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 8.737 (S_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: 114 Temperature: 1.100000 Total energy: -506.726016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847607 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.829 local terms energy: -181.170661 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -34.871 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -441.556762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.738740 (E_RNA) where: Base-Base interactions energy: -272.594 where: short stacking energy: -131.172 Base-Backbone interact. energy: 2.977 local terms energy: -172.121161 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -25.654 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: 114 Temperature: 1.200000 Total energy: -495.725313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.335845 (E_RNA) where: Base-Base interactions energy: -321.214 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.240 local terms energy: -174.881930 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -45.301 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -420.372863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.646949 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.914 local terms energy: -170.051610 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -29.749 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -349.033732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.033732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.140663 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.613 local terms energy: -132.463450 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -7.663 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -364.956502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.135174 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -100.541 Base-Backbone interact. energy: -1.856 local terms energy: -142.281245 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -21.361 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: 115 Temperature: 0.900000 Total energy: -692.272520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.310624 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -214.812 Base-Backbone interact. energy: -1.104 local terms energy: -218.240840 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -60.545 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -668.359238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.359238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.439366 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -201.851 Base-Backbone interact. energy: -1.223 local terms energy: -193.512554 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -614.123936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333969 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -192.566 Base-Backbone interact. energy: -2.383 local terms energy: -202.369171 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -56.318 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -562.261697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825558 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -196.997 Base-Backbone interact. energy: -0.221 local terms energy: -201.466898 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 8.564 (S_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: 115 Temperature: 1.100000 Total energy: -553.015333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509106 (E_RNA) where: Base-Base interactions energy: -354.146 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.654 local terms energy: -198.708502 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -46.930 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -536.085496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165485 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.604 local terms energy: -204.492340 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -53.329 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: 115 Temperature: 1.200000 Total energy: -437.019999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.068956 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -132.048 Base-Backbone interact. energy: 0.354 local terms energy: -171.359070 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.902 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -431.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821570 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.811 local terms energy: -167.399861 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -27.154 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -388.327235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.677732 (E_RNA) where: Base-Base interactions energy: -239.984 where: short stacking energy: -114.210 Base-Backbone interact. energy: 0.835 local terms energy: -149.528425 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -15.782 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -356.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.473836 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -104.433 Base-Backbone interact. energy: -1.620 local terms energy: -129.432441 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -14.924 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -714.512565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.512565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.553888 (E_RNA) where: Base-Base interactions energy: -478.496 where: short stacking energy: -228.190 Base-Backbone interact. energy: 1.335 local terms energy: -237.392435 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -65.666 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -667.021751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.021751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.294549 (E_RNA) where: Base-Base interactions energy: -462.034 where: short stacking energy: -196.492 Base-Backbone interact. energy: -0.324 local terms energy: -204.936803 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -52.151 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -641.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.207246 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.128 local terms energy: -223.240338 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 0.592 (S_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: 116 Temperature: 1.050000 Total energy: -574.799005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875984 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.273 local terms energy: -218.052285 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 10.077 (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: 116 Temperature: 1.100000 Total energy: -577.854756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071036 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.323 local terms energy: -179.775509 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -45.944 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: 116 Temperature: 1.150000 Total energy: -525.133388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.292670 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.598 local terms energy: -191.420473 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -43.187 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -443.491224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162489 (E_RNA) where: Base-Base interactions energy: -271.897 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.949 local terms energy: -171.315962 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.671 (S_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: 116 Temperature: 1.250000 Total energy: -437.174048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.492023 (E_RNA) where: Base-Base interactions energy: -279.043 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.965 local terms energy: -157.483794 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -29.891 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -365.635775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.635775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.733693 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -106.397 Base-Backbone interact. energy: -2.575 local terms energy: -149.014020 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 1.098 (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: 116 Temperature: 1.350000 Total energy: -354.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304438 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.952 local terms energy: -147.619378 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -17.484 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -708.130934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.130934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.216371 (E_RNA) where: Base-Base interactions energy: -479.880 where: short stacking energy: -216.800 Base-Backbone interact. energy: -0.171 local terms energy: -228.165639 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -62.843 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -657.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.106008 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -183.306 Base-Backbone interact. energy: -0.376 local terms energy: -213.064511 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -45.926 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -634.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.222376 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -206.313 Base-Backbone interact. energy: -1.029 local terms energy: -215.983620 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -59.122 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -605.977185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606150 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -179.234 Base-Backbone interact. energy: 0.889 local terms energy: -206.300251 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.629 (S_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: 117 Temperature: 1.100000 Total energy: -545.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699084 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.862 local terms energy: -187.829198 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 7.955 (S_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: 117 Temperature: 1.150000 Total energy: -537.336541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415814 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.249 local terms energy: -193.128823 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -44.899 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -448.937594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.154519 (E_RNA) where: Base-Base interactions energy: -288.837 where: short stacking energy: -140.640 Base-Backbone interact. energy: 0.163 local terms energy: -160.480966 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -31.233 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -395.025769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249847 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -109.990 Base-Backbone interact. energy: -0.717 local terms energy: -156.322593 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -364.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.463029 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -114.942 Base-Backbone interact. energy: 0.730 local terms energy: -147.220177 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.595 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -350.287826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.287826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.867737 (E_RNA) where: Base-Base interactions energy: -201.612 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.502 local terms energy: -148.753478 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -17.218 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -705.408733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.408733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.453493 (E_RNA) where: Base-Base interactions energy: -484.291 where: short stacking energy: -215.779 Base-Backbone interact. energy: -0.926 local terms energy: -220.235866 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -57.529 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -667.893353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.162792 (E_RNA) where: Base-Base interactions energy: -458.398 where: short stacking energy: -191.660 Base-Backbone interact. energy: -1.102 local terms energy: -208.662855 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -45.683 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -603.919198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868232 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.800 local terms energy: -213.923212 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.949 (S_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: 118 Temperature: 1.050000 Total energy: -622.755792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.894149 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.335 local terms energy: -224.612527 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -57.484 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -560.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276240 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -180.322 Base-Backbone interact. energy: -1.169 local terms energy: -203.380018 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 10.399 (S_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: 118 Temperature: 1.150000 Total energy: -496.753018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096701 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.508 local terms energy: -200.936095 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.103 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -441.863485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.863485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.126703 (E_RNA) where: Base-Base interactions energy: -281.105 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.445 local terms energy: -160.576416 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -33.885 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -378.047365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.983739 (E_RNA) where: Base-Base interactions energy: -221.450 where: short stacking energy: -117.032 Base-Backbone interact. energy: -1.365 local terms energy: -158.168845 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 2.936 (S_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: 118 Temperature: 1.300000 Total energy: -351.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558782 (E_RNA) where: Base-Base interactions energy: -222.833 where: short stacking energy: -94.150 Base-Backbone interact. energy: 2.318 local terms energy: -131.043561 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -10.225 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -368.014968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646137 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -124.891 Base-Backbone interact. energy: 2.675 local terms energy: -143.374153 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -27.838 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -715.312275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.312275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.441709 (E_RNA) where: Base-Base interactions energy: -490.597 where: short stacking energy: -218.524 Base-Backbone interact. energy: -0.248 local terms energy: -224.597515 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -61.258 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -660.156299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.213173 (E_RNA) where: Base-Base interactions energy: -451.745 where: short stacking energy: -194.000 Base-Backbone interact. energy: -0.803 local terms energy: -207.664865 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -46.143 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -631.960591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.960591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.494907 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -195.392 Base-Backbone interact. energy: -1.703 local terms energy: -219.262011 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -57.128 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -620.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.940038 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -191.563 Base-Backbone interact. energy: -0.085 local terms energy: -216.576260 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -541.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664603 (E_RNA) where: Base-Base interactions energy: -356.443 where: short stacking energy: -164.790 Base-Backbone interact. energy: 0.233 local terms energy: -193.455231 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 8.051 (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: 119 Temperature: 1.150000 Total energy: -482.825931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.825931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605188 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.596 local terms energy: -178.283255 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -43.139 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -472.812504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.812504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412102 (E_RNA) where: Base-Base interactions energy: -293.459 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.655 local terms energy: -179.298164 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.720 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -372.541245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.541245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649944 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -101.899 Base-Backbone interact. energy: 0.930 local terms energy: -145.957896 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -16.679 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -351.184675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.475241 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -85.932 Base-Backbone interact. energy: -1.580 local terms energy: -143.158440 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -5.630 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -354.827609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.827609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.934715 (E_RNA) where: Base-Base interactions energy: -220.206 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.921 local terms energy: -133.807385 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -17.710 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -714.412762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.412762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.591440 (E_RNA) where: Base-Base interactions energy: -485.351 where: short stacking energy: -212.490 Base-Backbone interact. energy: -2.534 local terms energy: -226.707158 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -62.488 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -643.234568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.234568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.404985 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -180.882 Base-Backbone interact. energy: -1.377 local terms energy: -206.145102 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -47.250 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: 120 Temperature: 1.000000 Total energy: -616.829794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.829794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.941892 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -196.382 Base-Backbone interact. energy: -2.992 local terms energy: -210.372907 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -54.549 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.910415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228633 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -197.065 Base-Backbone interact. energy: -0.794 local terms energy: -205.882419 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -55.997 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -551.514648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024546 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -171.339 Base-Backbone interact. energy: -1.271 local terms energy: -175.241100 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 7.510 (S_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: 120 Temperature: 1.150000 Total energy: -495.703865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.932372 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.418 local terms energy: -194.545697 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.214 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: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -467.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725957 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -133.656 Base-Backbone interact. energy: -0.334 local terms energy: -188.233281 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -37.917 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -386.754245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.754245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.205493 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -123.913 Base-Backbone interact. energy: 2.518 local terms energy: -151.460111 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -30.098 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -369.528978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.561023 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -99.663 Base-Backbone interact. energy: 0.203 local terms energy: -126.339737 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -10.675 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: 120 Temperature: 1.350000 Total energy: -350.362321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.790315 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -108.831 Base-Backbone interact. energy: 0.534 local terms energy: -131.805316 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -16.151 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -704.806711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.806711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.912653 (E_RNA) where: Base-Base interactions energy: -478.497 where: short stacking energy: -210.570 Base-Backbone interact. energy: -0.493 local terms energy: -225.923279 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -63.126 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -644.277902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.277902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.306486 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -203.191 Base-Backbone interact. energy: -1.316 local terms energy: -212.448382 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -55.540 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -642.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423598 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -190.904 Base-Backbone interact. energy: -0.485 local terms energy: -202.210091 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -46.126 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -591.830716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040825 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -164.738 Base-Backbone interact. energy: 0.404 local terms energy: -207.607421 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -49.198 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -539.222043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152379 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.002 local terms energy: -192.656120 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 8.930 (S_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: 121 Temperature: 1.150000 Total energy: -471.451784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.800870 (E_RNA) where: Base-Base interactions energy: -311.633 where: short stacking energy: -149.308 Base-Backbone interact. energy: 0.177 local terms energy: -160.344360 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -36.259 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -491.110914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244219 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -138.443 Base-Backbone interact. energy: -1.389 local terms energy: -182.924688 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -409.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864360 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -117.843 Base-Backbone interact. energy: 0.505 local terms energy: -163.325438 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.479 (S_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: 121 Temperature: 1.300000 Total energy: -361.559165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.559165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821686 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.536 local terms energy: -136.769191 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 1.263 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -372.915609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013349 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.721 local terms energy: -128.588220 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -694.059734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.059734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.115556 (E_RNA) where: Base-Base interactions energy: -451.744 where: short stacking energy: -205.113 Base-Backbone interact. energy: -2.241 local terms energy: -240.130467 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -62.693 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -636.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.125196 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -200.103 Base-Backbone interact. energy: -2.220 local terms energy: -223.047238 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -48.944 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -627.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.586224 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -151.482 Base-Backbone interact. energy: -1.224 local terms energy: -204.857462 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -35.595 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: 122 Temperature: 1.050000 Total energy: -624.608350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.608350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.001926 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.395 local terms energy: -194.455590 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -48.704 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -487.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017698 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.915 local terms energy: -167.939540 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -37.421 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -502.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519951 (E_RNA) where: Base-Base interactions energy: -340.604 where: short stacking energy: -142.951 Base-Backbone interact. energy: 1.912 local terms energy: -170.828379 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 7.508 (S_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: 122 Temperature: 1.200000 Total energy: -466.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.257324 (E_RNA) where: Base-Base interactions energy: -285.583 where: short stacking energy: -131.921 Base-Backbone interact. energy: -1.471 local terms energy: -179.203339 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -419.730563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.730563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.040165 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.436 local terms energy: -159.631181 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -382.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247027 (E_RNA) where: Base-Base interactions energy: -245.061 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.761 local terms energy: -137.424906 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -22.748 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -357.265457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.387644 (E_RNA) where: Base-Base interactions energy: -213.672 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.918 local terms energy: -142.797293 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -717.113157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.113157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.113157 (E_RNA) where: Base-Base interactions energy: -485.553 where: short stacking energy: -217.093 Base-Backbone interact. energy: -1.530 local terms energy: -230.030529 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -647.332927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.332927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.445572 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -193.087 Base-Backbone interact. energy: -1.185 local terms energy: -210.288874 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -45.515 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: 123 Temperature: 1.000000 Total energy: -619.742853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.742853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.801393 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -208.805 Base-Backbone interact. energy: -0.678 local terms energy: -207.619664 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -59.097 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -612.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220069 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -195.631 Base-Backbone interact. energy: -0.125 local terms energy: -202.669995 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -50.948 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -508.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616109 (E_RNA) where: Base-Base interactions energy: -332.337 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.934 local terms energy: -175.344864 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -29.888 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.670857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.670857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099899 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -172.382 Base-Backbone interact. energy: 0.166 local terms energy: -185.839552 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 8.429 (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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -428.002194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.002194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.720899 (E_RNA) where: Base-Base interactions energy: -256.882 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.740 local terms energy: -171.098185 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -30.394 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -392.381380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871299 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -119.911 Base-Backbone interact. energy: 3.107 local terms energy: -164.378379 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -23.612 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: 123 Temperature: 1.300000 Total energy: -379.573737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013540 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.281 local terms energy: -153.780536 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -24.166 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -365.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.291079 (E_RNA) where: Base-Base interactions energy: -222.996 where: short stacking energy: -112.570 Base-Backbone interact. energy: 1.481 local terms energy: -144.776733 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -19.499 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -687.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.721662 (E_RNA) where: Base-Base interactions energy: -453.339 where: short stacking energy: -217.655 Base-Backbone interact. energy: -2.423 local terms energy: -231.960348 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -62.757 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: 124 Temperature: 0.950000 Total energy: -643.418108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.418108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.686838 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -193.878 Base-Backbone interact. energy: -1.226 local terms energy: -206.571488 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -44.579 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -616.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856665 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -184.672 Base-Backbone interact. energy: -1.568 local terms energy: -205.532211 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -631.518984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.518984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.718247 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -183.678 Base-Backbone interact. energy: -1.414 local terms energy: -195.001986 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -43.341 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -510.386305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.386305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439974 (E_RNA) where: Base-Base interactions energy: -333.394 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.722 local terms energy: -176.324008 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -34.403 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -524.356486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.356486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898432 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.592 local terms energy: -184.754411 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 8.542 (S_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: 124 Temperature: 1.200000 Total energy: -394.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.387040 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -113.132 Base-Backbone interact. energy: -1.276 local terms energy: -171.878011 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -400.262134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509463 (E_RNA) where: Base-Base interactions energy: -237.625 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.659 local terms energy: -162.225645 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -26.172 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -369.128667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324544 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.480 local terms energy: -139.388935 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -338.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.292326 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -82.247 Base-Backbone interact. energy: 0.391 local terms energy: -137.500304 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -6.476 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -690.624447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.624447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.811279 (E_RNA) where: Base-Base interactions energy: -469.466 where: short stacking energy: -223.747 Base-Backbone interact. energy: -1.978 local terms energy: -219.366980 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -62.085 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -634.644882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.895098 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -175.468 Base-Backbone interact. energy: -1.963 local terms energy: -201.741314 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -44.182 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -592.788982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871791 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.203 local terms energy: -209.200985 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -645.678538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.678538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.236624 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -193.545 Base-Backbone interact. energy: -1.695 local terms energy: -198.568803 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -56.315 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -525.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.823595 (E_RNA) where: Base-Base interactions energy: -312.536 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.163 local terms energy: -213.125445 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -51.613 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -534.134374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792180 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -169.818 Base-Backbone interact. energy: 1.219 local terms energy: -181.312176 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 12.658 (S_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: 125 Temperature: 1.200000 Total energy: -402.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895643 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -108.251 Base-Backbone interact. energy: -2.114 local terms energy: -159.909379 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -404.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.923739 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -125.503 Base-Backbone interact. energy: 0.433 local terms energy: -166.412616 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -27.390 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -378.978908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.978908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084532 (E_RNA) where: Base-Base interactions energy: -224.229 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.569 local terms energy: -154.286826 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -16.772 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -356.855147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.855147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289569 (E_RNA) where: Base-Base interactions energy: -224.292 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.697 local terms energy: -132.301409 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -4.130 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -690.896767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.896767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.945006 (E_RNA) where: Base-Base interactions energy: -473.090 where: short stacking energy: -213.018 Base-Backbone interact. energy: -1.383 local terms energy: -216.471975 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -52.899 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: 126 Temperature: 0.950000 Total energy: -642.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.245688 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -188.530 Base-Backbone interact. energy: -2.851 local terms energy: -199.190712 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -48.108 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: 126 Temperature: 1.000000 Total energy: -665.350526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.350526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.502437 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -194.308 Base-Backbone interact. energy: -1.841 local terms energy: -211.514643 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -50.561 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -584.118164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247036 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -170.715 Base-Backbone interact. energy: 0.882 local terms energy: -201.956577 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -565.271853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213768 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -185.788 Base-Backbone interact. energy: -0.412 local terms energy: -187.987011 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 12.942 (S_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: 126 Temperature: 1.150000 Total energy: -473.034287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.833932 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.611 local terms energy: -169.439905 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.800 (S_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: 126 Temperature: 1.200000 Total energy: -391.591320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748745 (E_RNA) where: Base-Base interactions energy: -229.626 where: short stacking energy: -132.395 Base-Backbone interact. energy: 0.429 local terms energy: -162.551877 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -22.695 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: 126 Temperature: 1.250000 Total energy: -419.295756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.295756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.498897 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.246 local terms energy: -152.492726 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -17.412 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -404.609281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.609281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.613090 (E_RNA) where: Base-Base interactions energy: -248.187 where: short stacking energy: -127.779 Base-Backbone interact. energy: 0.606 local terms energy: -157.032008 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -359.768470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.768470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935954 (E_RNA) where: Base-Base interactions energy: -223.097 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.994 local terms energy: -135.844569 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -20.652 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: 127 Temperature: 0.900000 Total energy: -674.116319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.116319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.760324 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -199.479 Base-Backbone interact. energy: -2.568 local terms energy: -225.948001 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.644 (S_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: 127 Temperature: 0.950000 Total energy: -709.327115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.327115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.676152 (E_RNA) where: Base-Base interactions energy: -475.541 where: short stacking energy: -217.547 Base-Backbone interact. energy: -0.485 local terms energy: -233.650101 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -60.205 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -623.749683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.749683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.962326 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -182.902 Base-Backbone interact. energy: -1.183 local terms energy: -206.814630 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -51.618 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: 127 Temperature: 1.050000 Total energy: -591.066281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106926 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -177.048 Base-Backbone interact. energy: -1.056 local terms energy: -215.142712 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -563.713480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103899 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -160.508 Base-Backbone interact. energy: 1.466 local terms energy: -193.759947 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -45.604 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -510.585281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829421 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -160.223 Base-Backbone interact. energy: 0.245 local terms energy: -192.052807 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -44.917 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -396.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.684786 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -115.147 Base-Backbone interact. energy: 0.889 local terms energy: -160.012523 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -22.184 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -396.425141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.425141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.662870 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.472 local terms energy: -142.944542 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -25.090 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -396.247215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.247215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.361968 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.684 local terms energy: -163.179027 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -22.116 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -365.702911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064966 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.404 local terms energy: -155.094872 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -710.138441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.138441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.410200 (E_RNA) where: Base-Base interactions energy: -489.826 where: short stacking energy: -227.410 Base-Backbone interact. energy: 4.129 local terms energy: -224.712763 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -64.619 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -673.614502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.614502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.643624 (E_RNA) where: Base-Base interactions energy: -453.129 where: short stacking energy: -210.084 Base-Backbone interact. energy: -1.830 local terms energy: -218.684608 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -56.292 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -623.610340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.610340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.647054 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -163.064 Base-Backbone interact. energy: -1.243 local terms energy: -205.037391 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -43.446 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -602.925474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413413 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -198.548 Base-Backbone interact. energy: -1.644 local terms energy: -195.682209 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 8.488 (S_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: -569.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643105 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -165.837 Base-Backbone interact. energy: -2.856 local terms energy: -192.368176 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -513.715728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800121 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.158 local terms energy: -192.121709 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.589 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -407.155162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.155162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.970364 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -116.092 Base-Backbone interact. energy: 5.988 local terms energy: -167.534901 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.815 (S_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: 128 Temperature: 1.250000 Total energy: -372.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.415443 (E_RNA) where: Base-Base interactions energy: -210.732 where: short stacking energy: -103.547 Base-Backbone interact. energy: -1.451 local terms energy: -161.232594 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -13.697 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -368.020594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.020594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018618 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.715 local terms energy: -139.276066 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.998 (S_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: 128 Temperature: 1.350000 Total energy: -358.843382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.843382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060171 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.784 local terms energy: -143.819233 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -13.924 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -698.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.232241 (E_RNA) where: Base-Base interactions energy: -471.534 where: short stacking energy: -218.938 Base-Backbone interact. energy: -0.824 local terms energy: -226.874795 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -60.423 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -693.556216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.556216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.186990 (E_RNA) where: Base-Base interactions energy: -464.106 where: short stacking energy: -214.046 Base-Backbone interact. energy: -1.513 local terms energy: -228.567737 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -57.945 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.585039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986491 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -168.148 Base-Backbone interact. energy: -2.087 local terms energy: -205.257445 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -39.715 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: 129 Temperature: 1.050000 Total energy: -593.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617703 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -187.366 Base-Backbone interact. energy: -0.323 local terms energy: -200.762403 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -48.392 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -571.248248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399256 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.600 local terms energy: -203.473155 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 8.151 (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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -498.276964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336538 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.419 local terms energy: -186.762681 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -39.682 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -441.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.513711 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -149.928 Base-Backbone interact. energy: -1.564 local terms energy: -153.248028 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -371.148872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.148872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859299 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -89.723 Base-Backbone interact. energy: -1.162 local terms energy: -156.275797 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.710 (S_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: 129 Temperature: 1.300000 Total energy: -358.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.477366 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.574 local terms energy: -129.850255 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -8.495 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -354.375521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.375521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545152 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -103.678 Base-Backbone interact. energy: -1.895 local terms energy: -136.315776 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -19.726 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -702.322900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.322900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.581900 (E_RNA) where: Base-Base interactions energy: -458.516 where: short stacking energy: -230.009 Base-Backbone interact. energy: -1.920 local terms energy: -242.145683 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -63.730 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -694.718747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.321293 (E_RNA) where: Base-Base interactions energy: -486.426 where: short stacking energy: -221.599 Base-Backbone interact. energy: -0.977 local terms energy: -207.918263 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -607.481000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807202 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -177.526 Base-Backbone interact. energy: -1.526 local terms energy: -192.026573 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -43.796 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -581.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478912 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -178.905 Base-Backbone interact. energy: -1.747 local terms energy: -189.986354 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.497 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -509.526564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934930 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -152.932 Base-Backbone interact. energy: -1.522 local terms energy: -197.591709 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -43.231 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -544.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693841 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -166.553 Base-Backbone interact. energy: -1.278 local terms energy: -177.085754 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 8.892 (S_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: 130 Temperature: 1.200000 Total energy: -453.143967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.685258 (E_RNA) where: Base-Base interactions energy: -275.809 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.318 local terms energy: -177.558285 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -31.534 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -416.236582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.277480 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -107.925 Base-Backbone interact. energy: 0.656 local terms energy: -168.822840 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -19.607 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -381.274992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.274992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.838351 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -127.255 Base-Backbone interact. energy: 2.624 local terms energy: -142.432891 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -22.068 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -354.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451907 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -92.115 Base-Backbone interact. energy: -1.247 local terms energy: -157.201399 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -17.625 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -715.641555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.641555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927330 (E_RNA) where: Base-Base interactions energy: -480.778 where: short stacking energy: -230.259 Base-Backbone interact. energy: 0.526 local terms energy: -235.675827 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -63.946 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -697.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.662909 (E_RNA) where: Base-Base interactions energy: -463.525 where: short stacking energy: -210.015 Base-Backbone interact. energy: -1.073 local terms energy: -233.065050 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -64.375 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: 131 Temperature: 1.000000 Total energy: -625.520039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.520039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609582 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -192.320 Base-Backbone interact. energy: -1.624 local terms energy: -204.621247 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -52.206 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.430741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460304 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -176.967 Base-Backbone interact. energy: -2.390 local terms energy: -190.731115 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -42.628 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -500.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.224877 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.594 local terms energy: -186.119617 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -44.107 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -543.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312521 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.984 local terms energy: -177.056733 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 11.356 (S_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: 131 Temperature: 1.200000 Total energy: -478.243899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122998 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.946 local terms energy: -179.914417 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.879 (S_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: 131 Temperature: 1.250000 Total energy: -392.642265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.981827 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.903 local terms energy: -150.048162 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -23.820 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -398.941975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.941975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146600 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -117.206 Base-Backbone interact. energy: -1.107 local terms energy: -158.251229 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -16.121 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -351.835335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083980 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.917 local terms energy: -141.525956 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -8.996 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -726.240072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.455014 (E_RNA) where: Base-Base interactions energy: -479.166 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.933 local terms energy: -246.355521 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.308528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.308528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.336762 (E_RNA) where: Base-Base interactions energy: -467.926 where: short stacking energy: -216.879 Base-Backbone interact. energy: -1.108 local terms energy: -221.302784 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -615.270744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424337 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -182.401 Base-Backbone interact. energy: 0.487 local terms energy: -194.732540 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -48.347 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -606.418492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654105 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -181.967 Base-Backbone interact. energy: -0.916 local terms energy: -189.186899 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -46.082 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -526.107070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.107070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.513478 (E_RNA) where: Base-Base interactions energy: -322.614 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.528 local terms energy: -203.371451 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -502.643605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826124 (E_RNA) where: Base-Base interactions energy: -346.413 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.334 local terms energy: -168.079354 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 12.183 (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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -460.835812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.835812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035609 (E_RNA) where: Base-Base interactions energy: -289.056 where: short stacking energy: -145.475 Base-Backbone interact. energy: 0.239 local terms energy: -172.218593 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.840 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -377.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523551 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.021 local terms energy: -141.225699 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -16.099 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: 132 Temperature: 1.300000 Total energy: -379.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.895456 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.446 local terms energy: -156.700710 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -351.134309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.134309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.368312 (E_RNA) where: Base-Base interactions energy: -215.916 where: short stacking energy: -108.010 Base-Backbone interact. energy: 1.600 local terms energy: -137.052507 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.799 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -722.567160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.567160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.607180 (E_RNA) where: Base-Base interactions energy: -482.684 where: short stacking energy: -233.529 Base-Backbone interact. energy: -2.091 local terms energy: -237.832757 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -66.964 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: 133 Temperature: 0.950000 Total energy: -684.894944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.894944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261971 (E_RNA) where: Base-Base interactions energy: -450.513 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.476 local terms energy: -233.273423 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -59.544 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -612.429888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.429888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886492 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -186.831 Base-Backbone interact. energy: 2.061 local terms energy: -204.963416 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -45.248 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -584.709930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952813 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -172.202 Base-Backbone interact. energy: -1.297 local terms energy: -194.455880 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -36.772 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: 133 Temperature: 1.100000 Total energy: -486.185841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.185841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345183 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.553 local terms energy: -182.623100 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -41.871 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200746 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.638 local terms energy: -199.989647 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 7.401 (S_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: 133 Temperature: 1.200000 Total energy: -457.519679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.594190 (E_RNA) where: Base-Base interactions energy: -284.002 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.727 local terms energy: -172.865320 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -28.905 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -449.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.207837 (E_RNA) where: Base-Base interactions energy: -271.595 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.296 local terms energy: -177.316601 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -372.045595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.045595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185409 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -105.425 Base-Backbone interact. energy: 0.557 local terms energy: -156.484166 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -14.291 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: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -353.316416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.316416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.487256 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -118.394 Base-Backbone interact. energy: 1.170 local terms energy: -135.494159 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -715.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.281627 (E_RNA) where: Base-Base interactions energy: -469.965 where: short stacking energy: -232.805 Base-Backbone interact. energy: 0.676 local terms energy: -245.992472 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -691.637721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.637721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.061364 (E_RNA) where: Base-Base interactions energy: -470.904 where: short stacking energy: -203.565 Base-Backbone interact. energy: -0.106 local terms energy: -221.051999 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -54.610 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -612.870107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140802 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -170.728 Base-Backbone interact. energy: 3.514 local terms energy: -209.030183 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -571.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475573 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -182.491 Base-Backbone interact. energy: -1.820 local terms energy: -199.400793 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.627 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -532.412320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940540 (E_RNA) where: Base-Base interactions energy: -342.664 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.948 local terms energy: -196.328250 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 7.528 (S_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: 134 Temperature: 1.150000 Total energy: -496.739583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382934 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.776 local terms energy: -188.302106 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.643 (S_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: 134 Temperature: 1.200000 Total energy: -420.903210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.903210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.932409 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -124.310 Base-Backbone interact. energy: -2.152 local terms energy: -160.361370 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -28.829 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -430.178227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.178227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808545 (E_RNA) where: Base-Base interactions energy: -263.539 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.575 local terms energy: -166.694512 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -37.962 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -410.128352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431293 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -117.296 Base-Backbone interact. energy: -2.215 local terms energy: -160.276278 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -24.230 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -359.981478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.981478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.868036 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -114.116 Base-Backbone interact. energy: 0.100 local terms energy: -140.515868 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.887 (S_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: 135 Temperature: 0.900000 Total energy: -716.363598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.363598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.477574 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -218.546 Base-Backbone interact. energy: -1.728 local terms energy: -239.785982 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -64.771 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -675.393212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.393212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.742391 (E_RNA) where: Base-Base interactions energy: -457.731 where: short stacking energy: -191.400 Base-Backbone interact. energy: 0.081 local terms energy: -218.092209 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -51.137 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -627.090314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.529923 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -190.212 Base-Backbone interact. energy: -1.103 local terms energy: -206.699094 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -57.269 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -600.567709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647357 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -190.705 Base-Backbone interact. energy: -2.207 local terms energy: -208.886759 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -53.441 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: 135 Temperature: 1.100000 Total energy: -527.187618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.597348 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -180.431 Base-Backbone interact. energy: -0.037 local terms energy: -192.554519 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 11.410 (S_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: 135 Temperature: 1.150000 Total energy: -494.785176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331419 (E_RNA) where: Base-Base interactions energy: -311.082 where: short stacking energy: -145.290 Base-Backbone interact. energy: 0.818 local terms energy: -185.067528 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -35.299 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -460.984239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461865 (E_RNA) where: Base-Base interactions energy: -290.825 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.695 local terms energy: -169.941130 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -35.768 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) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -434.758329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.664724 (E_RNA) where: Base-Base interactions energy: -273.385 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.385 local terms energy: -161.894723 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.906 (S_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: 135 Temperature: 1.300000 Total energy: -384.384638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.384638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027196 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -102.780 Base-Backbone interact. energy: -1.226 local terms energy: -148.060267 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.643 (S_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: 135 Temperature: 1.350000 Total energy: -346.611454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.008403 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -113.713 Base-Backbone interact. energy: -1.092 local terms energy: -128.767235 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -12.319 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -707.444209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.693528 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -221.777 Base-Backbone interact. energy: 1.470 local terms energy: -217.074334 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -58.605 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -689.264972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.264972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.453786 (E_RNA) where: Base-Base interactions energy: -451.017 where: short stacking energy: -196.094 Base-Backbone interact. energy: -1.245 local terms energy: -237.191557 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -62.571 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -576.562151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807077 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -165.251 Base-Backbone interact. energy: -2.310 local terms energy: -201.969567 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -43.446 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -624.091832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.440000 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -193.628 Base-Backbone interact. energy: -1.139 local terms energy: -208.455930 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -55.726 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -519.817213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225029 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -160.072 Base-Backbone interact. energy: 1.132 local terms energy: -194.660753 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.324 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -508.000830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.000830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988307 (E_RNA) where: Base-Base interactions energy: -333.001 where: short stacking energy: -159.806 Base-Backbone interact. energy: -1.605 local terms energy: -181.382217 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 7.987 (S_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: 136 Temperature: 1.200000 Total energy: -485.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.923290 (E_RNA) where: Base-Base interactions energy: -308.903 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.084 local terms energy: -176.935998 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -38.865 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: 136 Temperature: 1.250000 Total energy: -419.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741879 (E_RNA) where: Base-Base interactions energy: -257.113 where: short stacking energy: -112.887 Base-Backbone interact. energy: 0.514 local terms energy: -163.142380 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -20.943 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -365.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991510 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.860 local terms energy: -150.122971 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -12.029 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -369.456311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.456311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705928 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -98.465 Base-Backbone interact. energy: 1.420 local terms energy: -159.800402 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -19.943 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -687.497095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.497095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.636117 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -211.912 Base-Backbone interact. energy: -1.000 local terms energy: -200.777358 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -53.991 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -701.577315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.648999 (E_RNA) where: Base-Base interactions energy: -473.479 where: short stacking energy: -227.661 Base-Backbone interact. energy: 1.360 local terms energy: -229.530204 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -62.519 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: 137 Temperature: 1.000000 Total energy: -590.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213476 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.536 local terms energy: -199.779716 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -615.926855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.337420 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -184.496 Base-Backbone interact. energy: -0.558 local terms energy: -212.356453 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.679 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -507.161569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.357640 (E_RNA) where: Base-Base interactions energy: -312.467 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.355 local terms energy: -194.535083 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.911 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -452.315934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031306 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -135.918 Base-Backbone interact. energy: 1.283 local terms energy: -175.864156 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -29.289 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -512.800348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.800348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.268162 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.369 local terms energy: -175.376678 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 8.468 (S_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: 137 Temperature: 1.250000 Total energy: -467.769612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391321 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.873 local terms energy: -161.984281 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.090 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -355.488781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.523287 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -112.908 Base-Backbone interact. energy: 0.994 local terms energy: -130.888634 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -367.151009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.151009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.815924 (E_RNA) where: Base-Base interactions energy: -221.534 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.447 local terms energy: -145.835078 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -18.651 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -707.640369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.640369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.344818 (E_RNA) where: Base-Base interactions energy: -470.379 where: short stacking energy: -214.356 Base-Backbone interact. energy: -1.521 local terms energy: -236.444522 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -63.425 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -685.349254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.349254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.543105 (E_RNA) where: Base-Base interactions energy: -467.334 where: short stacking energy: -208.905 Base-Backbone interact. energy: -0.743 local terms energy: -217.465675 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -56.776 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: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -586.371982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521846 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.813 local terms energy: -200.225578 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -36.355 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -604.892538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227837 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.645 local terms energy: -201.378108 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -55.186 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -520.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.292275 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.230 local terms energy: -198.798652 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -435.495978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.495978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731447 (E_RNA) where: Base-Base interactions energy: -268.292 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.548 local terms energy: -166.891875 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -29.261 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: 138 Temperature: 1.200000 Total energy: -508.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853282 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.993 local terms energy: -191.630267 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 9.079 (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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -457.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.508481 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -126.159 Base-Backbone interact. energy: -1.461 local terms energy: -160.481042 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -23.583 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -361.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750145 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -93.458 Base-Backbone interact. energy: 0.357 local terms energy: -151.498590 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -24.360 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -334.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.614082 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.553 local terms energy: -148.985019 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 2.817 (S_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: 139 Temperature: 0.900000 Total energy: -703.973600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.973600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.981603 (E_RNA) where: Base-Base interactions energy: -469.482 where: short stacking energy: -221.346 Base-Backbone interact. energy: -0.780 local terms energy: -233.719297 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -58.625 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -686.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.290196 (E_RNA) where: Base-Base interactions energy: -457.971 where: short stacking energy: -207.692 Base-Backbone interact. energy: -1.820 local terms energy: -227.498702 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -58.852 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -591.382496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478963 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -172.938 Base-Backbone interact. energy: -1.241 local terms energy: -206.027501 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -41.765 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -605.766449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070190 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -174.626 Base-Backbone interact. energy: 0.796 local terms energy: -207.872198 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -54.257 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -490.315039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.315039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579624 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -159.634 Base-Backbone interact. energy: 0.060 local terms energy: -189.875767 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -41.037 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -493.226710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.226710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361459 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.112 local terms energy: -176.757651 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 11.135 (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: 139 Temperature: 1.200000 Total energy: -428.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.565946 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -132.028 Base-Backbone interact. energy: -0.396 local terms energy: -162.545486 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -35.205 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -458.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.370352 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.838 local terms energy: -170.821111 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -31.263 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -351.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.183431 (E_RNA) where: Base-Base interactions energy: -196.799 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.736 local terms energy: -154.647841 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -19.801 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -346.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.432395 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -107.195 Base-Backbone interact. energy: 0.135 local terms energy: -132.933470 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -15.568 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -702.286450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.286450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.376014 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -222.795 Base-Backbone interact. energy: 0.318 local terms energy: -227.537887 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -66.505 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -695.148623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.148623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.440941 (E_RNA) where: Base-Base interactions energy: -484.986 where: short stacking energy: -214.240 Base-Backbone interact. energy: 0.072 local terms energy: -210.527894 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -61.119 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -622.929846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.929846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999656 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.928 local terms energy: -208.270870 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -581.344554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488026 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -177.240 Base-Backbone interact. energy: 1.339 local terms energy: -181.723026 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -42.359 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: 140 Temperature: 1.100000 Total energy: -483.239990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793764 (E_RNA) where: Base-Base interactions energy: -313.458 where: short stacking energy: -139.849 Base-Backbone interact. energy: -1.858 local terms energy: -176.478235 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 8.554 (S_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: 140 Temperature: 1.150000 Total energy: -496.044121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952949 (E_RNA) where: Base-Base interactions energy: -301.161 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.221 local terms energy: -195.570903 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.909 (S_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: 140 Temperature: 1.200000 Total energy: -460.505762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.646070 (E_RNA) where: Base-Base interactions energy: -302.299 where: short stacking energy: -126.772 Base-Backbone interact. energy: 0.844 local terms energy: -159.190763 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -450.253133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.253133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356750 (E_RNA) where: Base-Base interactions energy: -279.472 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.527 local terms energy: -170.358264 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -28.704 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -348.367276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791131 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -109.695 Base-Backbone interact. energy: -1.493 local terms energy: -131.400997 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -19.617 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -371.901104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102518 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.814 local terms energy: -135.434897 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -9.981 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -694.190060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.190060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.223776 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -213.713 Base-Backbone interact. energy: -2.760 local terms energy: -226.984005 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -692.112968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.112968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.173857 (E_RNA) where: Base-Base interactions energy: -465.186 where: short stacking energy: -207.505 Base-Backbone interact. energy: -1.265 local terms energy: -225.723419 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997843 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -185.470 Base-Backbone interact. energy: -1.547 local terms energy: -196.532044 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -47.003 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983710 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -161.874 Base-Backbone interact. energy: -1.078 local terms energy: -196.019130 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -43.306 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -518.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542161 (E_RNA) where: Base-Base interactions energy: -329.561 where: short stacking energy: -164.160 Base-Backbone interact. energy: 0.470 local terms energy: -197.450901 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 8.111 (S_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: 141 Temperature: 1.150000 Total energy: -494.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.625477 (E_RNA) where: Base-Base interactions energy: -327.326 where: short stacking energy: -153.524 Base-Backbone interact. energy: 1.232 local terms energy: -168.531592 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -31.334 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -453.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.142017 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -124.925 Base-Backbone interact. energy: -1.963 local terms energy: -186.358494 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -35.830 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -404.456222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.456222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269585 (E_RNA) where: Base-Base interactions energy: -243.154 where: short stacking energy: -114.992 Base-Backbone interact. energy: 0.669 local terms energy: -164.784455 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 2.813 (S_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: -351.793918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.793918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.223675 (E_RNA) where: Base-Base interactions energy: -219.099 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.566 local terms energy: -132.558914 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -14.172 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -431.279342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.279342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.323498 (E_RNA) where: Base-Base interactions energy: -299.373 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.584 local terms energy: -131.366899 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.866 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -701.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.777264 (E_RNA) where: Base-Base interactions energy: -473.295 where: short stacking energy: -223.218 Base-Backbone interact. energy: 0.577 local terms energy: -229.059628 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -67.997 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -679.989264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.989264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.401952 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -211.067 Base-Backbone interact. energy: -1.139 local terms energy: -233.239762 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -61.889 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -600.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489969 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -166.686 Base-Backbone interact. energy: -1.897 local terms energy: -196.907205 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -39.894 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -566.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408422 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -159.899 Base-Backbone interact. energy: -2.652 local terms energy: -188.047968 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -41.690 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.134884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920787 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -183.338 Base-Backbone interact. energy: -0.297 local terms energy: -191.421844 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 9.786 (S_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: 142 Temperature: 1.150000 Total energy: -460.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.560361 (E_RNA) where: Base-Base interactions energy: -288.619 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.014 local terms energy: -171.955713 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -28.205 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -426.880920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.880920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.146246 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.348 local terms energy: -177.255206 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -27.251 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -434.639786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.912265 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -119.126 Base-Backbone interact. energy: 0.419 local terms energy: -180.415206 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.472 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -387.088761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.088761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627091 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -105.207 Base-Backbone interact. energy: 1.266 local terms energy: -148.187228 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -21.502 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -330.059150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.059150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.628880 (E_RNA) where: Base-Base interactions energy: -203.898 where: short stacking energy: -92.060 Base-Backbone interact. energy: 0.418 local terms energy: -127.148820 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -5.749 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -699.959362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.959362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.119332 (E_RNA) where: Base-Base interactions energy: -467.758 where: short stacking energy: -213.098 Base-Backbone interact. energy: -0.375 local terms energy: -231.985956 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -61.372 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -683.192946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.192946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.464596 (E_RNA) where: Base-Base interactions energy: -458.079 where: short stacking energy: -219.921 Base-Backbone interact. energy: -0.735 local terms energy: -224.651062 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -64.752 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711250 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -168.683 Base-Backbone interact. energy: -1.353 local terms energy: -184.767845 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.652 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -576.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.408380 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.511 local terms energy: -195.536537 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -48.313 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -543.902312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942795 (E_RNA) where: Base-Base interactions energy: -342.574 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.468 local terms energy: -207.900269 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 7.040 (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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -432.593812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.593812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370379 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.219 local terms energy: -160.037027 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.777 (S_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: 143 Temperature: 1.200000 Total energy: -479.998692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328366 (E_RNA) where: Base-Base interactions energy: -295.118 where: short stacking energy: -131.890 Base-Backbone interact. energy: 0.690 local terms energy: -185.900487 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -419.290477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.290477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.400642 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.940 local terms energy: -153.442997 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -27.895 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -412.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.832916 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -122.619 Base-Backbone interact. energy: -1.211 local terms energy: -140.343958 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -357.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995227 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.984 local terms energy: -139.868093 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -15.814 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -698.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.307492 (E_RNA) where: Base-Base interactions energy: -462.866 where: short stacking energy: -212.394 Base-Backbone interact. energy: -2.120 local terms energy: -233.321743 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -60.861 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: 144 Temperature: 0.950000 Total energy: -686.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.088989 (E_RNA) where: Base-Base interactions energy: -452.322 where: short stacking energy: -201.742 Base-Backbone interact. energy: -0.882 local terms energy: -233.884693 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -62.834 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730751 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -170.739 Base-Backbone interact. energy: 0.310 local terms energy: -188.151971 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -586.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070186 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -169.906 Base-Backbone interact. energy: 0.394 local terms energy: -184.913323 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -41.536 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -554.787648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921950 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -169.927 Base-Backbone interact. energy: -1.432 local terms energy: -196.024057 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 8.134 (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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -433.774729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.774729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.365126 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -123.350 Base-Backbone interact. energy: -1.058 local terms energy: -166.363717 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -26.947 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -456.574703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840250 (E_RNA) where: Base-Base interactions energy: -290.033 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.006 local terms energy: -166.801398 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -32.898 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -450.903069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473512 (E_RNA) where: Base-Base interactions energy: -268.344 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.082 local terms energy: -183.211156 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -36.778 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -373.126137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716256 (E_RNA) where: Base-Base interactions energy: -228.989 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.429 local terms energy: -144.298385 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -24.161 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -360.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652387 (E_RNA) where: Base-Base interactions energy: -209.144 where: short stacking energy: -92.743 Base-Backbone interact. energy: 0.368 local terms energy: -151.877248 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -11.080 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -700.861777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.861777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.079139 (E_RNA) where: Base-Base interactions energy: -478.903 where: short stacking energy: -215.983 Base-Backbone interact. energy: -1.248 local terms energy: -220.928311 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -57.723 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: 145 Temperature: 0.950000 Total energy: -699.187592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.187592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.461147 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -212.658 Base-Backbone interact. energy: -0.810 local terms energy: -228.194024 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -61.378 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: 145 Temperature: 1.000000 Total energy: -594.927233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146853 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -167.448 Base-Backbone interact. energy: -2.740 local terms energy: -194.833666 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -43.500 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: 145 Temperature: 1.050000 Total energy: -555.908886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993380 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -178.808 Base-Backbone interact. energy: 1.107 local terms energy: -206.968151 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 9.084 (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: 145 Temperature: 1.100000 Total energy: -577.670488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813535 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -168.853 Base-Backbone interact. energy: -1.252 local terms energy: -181.026142 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -481.421899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.421899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.545354 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.656 local terms energy: -168.005261 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -31.433 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -409.788469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.788469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.195814 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.641 local terms energy: -173.627710 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -29.859 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -414.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.627953 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -108.833 Base-Backbone interact. energy: -1.474 local terms energy: -163.970107 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -24.131 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -378.431513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.044748 (E_RNA) where: Base-Base interactions energy: -222.791 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.638 local terms energy: -156.615511 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 1.613 (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: 145 Temperature: 1.350000 Total energy: -358.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260560 (E_RNA) where: Base-Base interactions energy: -202.148 where: short stacking energy: -105.407 Base-Backbone interact. energy: -1.631 local terms energy: -155.481952 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 1.036 (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: 146 Temperature: 0.900000 Total energy: -706.218088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.218088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.245100 (E_RNA) where: Base-Base interactions energy: -473.205 where: short stacking energy: -209.538 Base-Backbone interact. energy: -0.706 local terms energy: -232.333328 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -682.025463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.025463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.324064 (E_RNA) where: Base-Base interactions energy: -466.478 where: short stacking energy: -209.856 Base-Backbone interact. energy: 0.012 local terms energy: -215.858871 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -59.806 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -638.510271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.510271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.538872 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -192.998 Base-Backbone interact. energy: -1.276 local terms energy: -202.190376 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -52.231 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -583.679908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496811 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -183.180 Base-Backbone interact. energy: -1.519 local terms energy: -200.738298 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 7.817 (S_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: 146 Temperature: 1.100000 Total energy: -550.537429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935274 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.542 local terms energy: -184.106021 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -42.434 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -459.630346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.630346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.717938 (E_RNA) where: Base-Base interactions energy: -290.049 where: short stacking energy: -138.660 Base-Backbone interact. energy: 0.579 local terms energy: -170.247610 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -31.385 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -426.545065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.545065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.774542 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.429 local terms energy: -179.740588 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -32.225 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -377.818387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.818387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040307 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.026 local terms energy: -168.615197 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 1.222 (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: 146 Temperature: 1.300000 Total energy: -375.032855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.032855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.729716 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -111.638 Base-Backbone interact. energy: -1.508 local terms energy: -148.579017 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -24.836 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -368.493602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.493602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.580920 (E_RNA) where: Base-Base interactions energy: -221.092 where: short stacking energy: -97.130 Base-Backbone interact. energy: -1.466 local terms energy: -147.023234 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 1.087 (S_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: 147 Temperature: 0.900000 Total energy: -709.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.023470 (E_RNA) where: Base-Base interactions energy: -485.554 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.943 local terms energy: -222.526955 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -684.663205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.663205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.860068 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -214.449 Base-Backbone interact. energy: -1.229 local terms energy: -214.465260 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -55.440 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -631.906190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.906190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.211769 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -180.183 Base-Backbone interact. energy: -1.400 local terms energy: -207.727862 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -46.406 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -576.832764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325060 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -184.111 Base-Backbone interact. energy: -1.240 local terms energy: -205.492670 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 9.492 (S_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: 147 Temperature: 1.100000 Total energy: -552.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488672 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -153.361 Base-Backbone interact. energy: 0.149 local terms energy: -174.469168 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -37.658 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: 147 Temperature: 1.150000 Total energy: -485.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344631 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -130.288 Base-Backbone interact. energy: -2.693 local terms energy: -192.151936 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -29.355 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -456.289887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.041129 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -129.313 Base-Backbone interact. energy: 0.285 local terms energy: -153.993320 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -20.470 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -404.665983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.665983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.864186 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -127.409 Base-Backbone interact. energy: -1.960 local terms energy: -156.194211 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -399.843863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.843863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204520 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -115.564 Base-Backbone interact. energy: -1.429 local terms energy: -138.328349 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -18.829 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: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -358.457524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.457524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725642 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -111.818 Base-Backbone interact. energy: 4.026 local terms energy: -141.667484 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -13.846 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -698.610183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.610183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.877546 (E_RNA) where: Base-Base interactions energy: -476.206 where: short stacking energy: -216.382 Base-Backbone interact. energy: -0.637 local terms energy: -222.034254 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -64.905 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -681.826772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.826772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.971271 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -214.034 Base-Backbone interact. energy: -1.104 local terms energy: -213.465289 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -60.738 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -620.588521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.588521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.455931 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -204.635 Base-Backbone interact. energy: -0.618 local terms energy: -227.852552 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 8.867 (S_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: 148 Temperature: 1.050000 Total energy: -609.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912295 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -187.700 Base-Backbone interact. energy: -1.292 local terms energy: -206.621091 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.894 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -590.680486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210089 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.793 local terms energy: -185.444978 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -35.979 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -478.751659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.751659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.459111 (E_RNA) where: Base-Base interactions energy: -296.467 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.419 local terms energy: -182.572789 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.707 (S_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: 148 Temperature: 1.200000 Total energy: -470.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.162693 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -130.986 Base-Backbone interact. energy: -2.105 local terms energy: -167.112213 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -27.978 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -386.177935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661677 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.661 local terms energy: -151.022046 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -20.200 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -387.175564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.175564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.497770 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -114.378 Base-Backbone interact. energy: -1.290 local terms energy: -151.184715 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -15.934 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -375.169216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927911 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -116.088 Base-Backbone interact. energy: 1.203 local terms energy: -130.267017 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.759 (S_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: 149 Temperature: 0.900000 Total energy: -710.147846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.147846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.414094 (E_RNA) where: Base-Base interactions energy: -480.383 where: short stacking energy: -212.756 Base-Backbone interact. energy: -0.449 local terms energy: -229.582911 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -60.515 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -633.018064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.582481 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.676 local terms energy: -234.865293 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 8.564 (S_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: 149 Temperature: 1.000000 Total energy: -671.978950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.035372 (E_RNA) where: Base-Base interactions energy: -456.668 where: short stacking energy: -198.637 Base-Backbone interact. energy: -1.748 local terms energy: -213.619600 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -57.780 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: 149 Temperature: 1.050000 Total energy: -588.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776266 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -176.294 Base-Backbone interact. energy: 0.281 local terms energy: -191.361582 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -574.838391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918830 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.831 local terms energy: -191.414310 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.745 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -510.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758766 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.290 local terms energy: -176.353719 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -41.816 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -472.904789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.904789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.040459 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -144.119 Base-Backbone interact. energy: -1.754 local terms energy: -157.742074 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -30.045 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -371.809865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.809865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.093269 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.775 local terms energy: -145.637606 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -20.657 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -395.197860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.398454 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -111.984 Base-Backbone interact. energy: 0.782 local terms energy: -157.696554 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -23.866 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -374.332692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.332692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059996 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -95.365 Base-Backbone interact. energy: -1.173 local terms energy: -156.266603 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -20.711 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -702.482966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.636285 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -220.393 Base-Backbone interact. energy: -0.535 local terms energy: -222.491777 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -61.631 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -613.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.000547 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -195.178 Base-Backbone interact. energy: 0.861 local terms energy: -217.444154 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 8.194 (S_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: 150 Temperature: 1.000000 Total energy: -667.809744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.809744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942232 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -197.784 Base-Backbone interact. energy: -0.625 local terms energy: -228.920655 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -59.635 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.457619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983295 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.672 local terms energy: -198.299921 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -41.430 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -566.665741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465209 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -163.383 Base-Backbone interact. energy: -1.267 local terms energy: -192.489465 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.799 (S_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: 150 Temperature: 1.150000 Total energy: -456.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.738033 (E_RNA) where: Base-Base interactions energy: -284.207 where: short stacking energy: -127.415 Base-Backbone interact. energy: -1.940 local terms energy: -170.590551 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -26.745 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -490.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732655 (E_RNA) where: Base-Base interactions energy: -309.409 where: short stacking energy: -148.764 Base-Backbone interact. energy: -1.270 local terms energy: -180.053201 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -33.018 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -387.328829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612342 (E_RNA) where: Base-Base interactions energy: -243.541 where: short stacking energy: -118.489 Base-Backbone interact. energy: -1.433 local terms energy: -142.638258 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -26.865 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -372.293675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633889 (E_RNA) where: Base-Base interactions energy: -231.190 where: short stacking energy: -114.467 Base-Backbone interact. energy: -0.759 local terms energy: -140.685513 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -26.096 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -362.036747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297586 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -87.118 Base-Backbone interact. energy: 0.587 local terms energy: -154.468569 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -18.003 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -705.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.830827 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -208.086 Base-Backbone interact. energy: -0.354 local terms energy: -216.641747 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -54.614 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -702.503985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.644943 (E_RNA) where: Base-Base interactions energy: -471.564 where: short stacking energy: -219.175 Base-Backbone interact. energy: -1.445 local terms energy: -229.636605 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -64.693 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -575.899660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457843 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.859 local terms energy: -212.735243 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 8.558 (S_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: 151 Temperature: 1.050000 Total energy: -599.178975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.178975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373136 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -184.241 Base-Backbone interact. energy: -0.276 local terms energy: -203.101160 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -45.492 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -565.513905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513905 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -158.656 Base-Backbone interact. energy: 1.029 local terms energy: -177.472716 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -440.796668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.796668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985042 (E_RNA) where: Base-Base interactions energy: -283.814 where: short stacking energy: -132.991 Base-Backbone interact. energy: -1.493 local terms energy: -155.677765 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -22.156 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -465.428301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.428301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.947832 (E_RNA) where: Base-Base interactions energy: -292.339 where: short stacking energy: -151.453 Base-Backbone interact. energy: -1.317 local terms energy: -172.291499 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.520 (S_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: 151 Temperature: 1.250000 Total energy: -453.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655593 (E_RNA) where: Base-Base interactions energy: -292.555 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.543 local terms energy: -160.557186 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -29.012 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -385.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285271 (E_RNA) where: Base-Base interactions energy: -228.839 where: short stacking energy: -110.677 Base-Backbone interact. energy: 1.434 local terms energy: -158.880191 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -25.839 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -364.240105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.888328 (E_RNA) where: Base-Base interactions energy: -209.084 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.514 local terms energy: -155.290583 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -19.963 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -705.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.739086 (E_RNA) where: Base-Base interactions energy: -477.994 where: short stacking energy: -220.696 Base-Backbone interact. energy: -0.708 local terms energy: -227.036480 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -60.305 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -691.423502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.423502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536934 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -206.459 Base-Backbone interact. energy: 0.510 local terms energy: -231.538447 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -58.553 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: 152 Temperature: 1.000000 Total energy: -612.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714728 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -165.963 Base-Backbone interact. energy: -1.523 local terms energy: -204.577258 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -52.714 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -581.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699442 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -183.043 Base-Backbone interact. energy: -0.851 local terms energy: -215.283499 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 12.966 (S_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: -575.636643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.636643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686976 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.309 local terms energy: -200.698965 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -44.770 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -482.316458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.553599 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.174 local terms energy: -175.044414 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -31.089 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -436.353347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.353347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603691 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -126.653 Base-Backbone interact. energy: -0.993 local terms energy: -166.204486 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -416.542729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.542729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.697720 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.137 local terms energy: -161.066205 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -26.208 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -416.248485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.419586 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -108.499 Base-Backbone interact. energy: 1.100 local terms energy: -171.614528 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -25.883 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -352.446381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.608332 (E_RNA) where: Base-Base interactions energy: -194.102 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.309 local terms energy: -158.197126 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -19.596 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -721.141796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.141796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.208965 (E_RNA) where: Base-Base interactions energy: -486.417 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.948 local terms energy: -233.844444 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -60.074 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -691.342802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.342802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567855 (E_RNA) where: Base-Base interactions energy: -477.937 where: short stacking energy: -217.784 Base-Backbone interact. energy: -0.875 local terms energy: -212.755422 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -57.855 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -607.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033904 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -187.317 Base-Backbone interact. energy: -0.498 local terms energy: -206.540860 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -51.836 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: 153 Temperature: 1.050000 Total energy: -582.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135587 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.837 local terms energy: -196.986002 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -41.372 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: 153 Temperature: 1.100000 Total energy: -553.844469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604181 (E_RNA) where: Base-Base interactions energy: -358.254 where: short stacking energy: -162.825 Base-Backbone interact. energy: -2.448 local terms energy: -201.902133 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -468.520954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586378 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.159 local terms energy: -172.988428 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -30.520 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -390.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.380033 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -107.739 Base-Backbone interact. energy: -1.301 local terms energy: -145.321004 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -398.947282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.947282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.523552 (E_RNA) where: Base-Base interactions energy: -239.931 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.774 local terms energy: -158.818653 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -31.222 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -379.995465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.995465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.874393 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -110.337 Base-Backbone interact. energy: 1.486 local terms energy: -143.455790 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.879 (S_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: 153 Temperature: 1.350000 Total energy: -337.701457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.701457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.561997 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -103.563 Base-Backbone interact. energy: 0.892 local terms energy: -136.824466 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.861 (S_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: 154 Temperature: 0.900000 Total energy: -708.739862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.739862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.810984 (E_RNA) where: Base-Base interactions energy: -480.839 where: short stacking energy: -217.005 Base-Backbone interact. energy: -0.879 local terms energy: -227.092903 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -59.174 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -701.299109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.299109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.382242 (E_RNA) where: Base-Base interactions energy: -474.867 where: short stacking energy: -197.047 Base-Backbone interact. energy: -1.036 local terms energy: -225.479759 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -57.547 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.619656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903339 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -179.963 Base-Backbone interact. energy: -2.289 local terms energy: -188.898580 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -41.243 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -611.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365266 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -185.062 Base-Backbone interact. energy: 0.123 local terms energy: -204.996572 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -54.504 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -563.667492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315775 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.052 local terms energy: -217.952171 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 9.648 (S_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: -493.039232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061170 (E_RNA) where: Base-Base interactions energy: -314.703 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.436 local terms energy: -177.922318 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -38.945 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: 154 Temperature: 1.200000 Total energy: -426.992664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.198007 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -130.231 Base-Backbone interact. energy: 1.973 local terms energy: -164.332348 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -399.407948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.407948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675889 (E_RNA) where: Base-Base interactions energy: -235.983 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.647 local terms energy: -163.045975 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -403.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566234 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.678 local terms energy: -166.846285 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -15.791 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: 154 Temperature: 1.350000 Total energy: -341.438709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.438709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.727420 (E_RNA) where: Base-Base interactions energy: -196.472 where: short stacking energy: -105.286 Base-Backbone interact. energy: -1.890 local terms energy: -145.365542 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 2.289 (S_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: 155 Temperature: 0.900000 Total energy: -705.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.853666 (E_RNA) where: Base-Base interactions energy: -489.586 where: short stacking energy: -228.130 Base-Backbone interact. energy: -0.885 local terms energy: -215.383210 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -686.202632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.202632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.372455 (E_RNA) where: Base-Base interactions energy: -457.657 where: short stacking energy: -210.361 Base-Backbone interact. energy: -0.684 local terms energy: -228.030781 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -59.315 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -613.257663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.257663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341072 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -181.429 Base-Backbone interact. energy: 0.897 local terms energy: -195.722952 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -42.741 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -616.922496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.295356 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -189.716 Base-Backbone interact. energy: -0.258 local terms energy: -200.699918 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -50.073 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -537.211159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367577 (E_RNA) where: Base-Base interactions energy: -360.384 where: short stacking energy: -167.477 Base-Backbone interact. energy: -1.390 local terms energy: -185.594105 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 10.156 (S_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: 155 Temperature: 1.150000 Total energy: -486.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.418142 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -133.730 Base-Backbone interact. energy: 0.235 local terms energy: -181.155765 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -27.013 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -446.308395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687328 (E_RNA) where: Base-Base interactions energy: -282.955 where: short stacking energy: -130.331 Base-Backbone interact. energy: 2.572 local terms energy: -166.303845 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -26.809 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -417.847524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.847524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.546947 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.653 local terms energy: -158.713137 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -26.175 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -381.741770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.427315 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -106.492 Base-Backbone interact. energy: 0.014 local terms energy: -153.116973 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.686 (S_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: -325.037363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.037363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.752449 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -94.134 Base-Backbone interact. energy: 1.579 local terms energy: -135.277077 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -8.847 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -717.778191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.778191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.825382 (E_RNA) where: Base-Base interactions energy: -491.428 where: short stacking energy: -219.147 Base-Backbone interact. energy: -1.074 local terms energy: -225.323609 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -61.775 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -676.744486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.744486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.800189 (E_RNA) where: Base-Base interactions energy: -458.311 where: short stacking energy: -212.168 Base-Backbone interact. energy: -0.471 local terms energy: -218.018791 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -53.616 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: 156 Temperature: 1.000000 Total energy: -649.767417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.767417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.883596 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.920 local terms energy: -219.330594 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -58.006 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -573.910011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973536 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -160.889 Base-Backbone interact. energy: -1.594 local terms energy: -194.190060 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -38.006 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -539.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718634 (E_RNA) where: Base-Base interactions energy: -355.855 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.003 local terms energy: -192.860228 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 9.652 (S_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: 156 Temperature: 1.150000 Total energy: -505.037625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.037625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126887 (E_RNA) where: Base-Base interactions energy: -314.240 where: short stacking energy: -149.769 Base-Backbone interact. energy: -1.587 local terms energy: -189.299596 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -43.892 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: 156 Temperature: 1.200000 Total energy: -431.473405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.473405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666202 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -124.325 Base-Backbone interact. energy: 2.553 local terms energy: -171.427579 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -34.222 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -431.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.114960 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.030 local terms energy: -163.545912 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.730 (S_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: 156 Temperature: 1.300000 Total energy: -361.412766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.412766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.238610 (E_RNA) where: Base-Base interactions energy: -222.921 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.084 local terms energy: -139.233888 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -13.137 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -318.969056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.969056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.155509 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -75.447 Base-Backbone interact. energy: -1.179 local terms energy: -126.186991 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -3.871 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: 157 Temperature: 0.900000 Total energy: -700.288013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.288013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.300847 (E_RNA) where: Base-Base interactions energy: -469.998 where: short stacking energy: -208.615 Base-Backbone interact. energy: 0.651 local terms energy: -230.953686 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -63.157 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -662.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182463 (E_RNA) where: Base-Base interactions energy: -453.243 where: short stacking energy: -186.589 Base-Backbone interact. energy: 0.128 local terms energy: -209.067946 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.132 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -628.671139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.671139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822590 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -181.752 Base-Backbone interact. energy: -1.537 local terms energy: -223.380780 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -53.369 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -588.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630761 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -175.515 Base-Backbone interact. energy: 1.742 local terms energy: -195.560668 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.592 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: 157 Temperature: 1.100000 Total energy: -559.122945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259055 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -183.673 Base-Backbone interact. energy: -1.253 local terms energy: -203.652140 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 8.136 (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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -480.024724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.024724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360793 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.256 local terms energy: -181.612976 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -34.372 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -451.363056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.363056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.457339 (E_RNA) where: Base-Base interactions energy: -272.575 where: short stacking energy: -131.288 Base-Backbone interact. energy: 0.532 local terms energy: -179.414823 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -21.880 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: 157 Temperature: 1.250000 Total energy: -401.141450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.141450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.203654 (E_RNA) where: Base-Base interactions energy: -234.057 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.799 local terms energy: -166.348196 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -27.754 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -373.909349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.909349 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -100.382 Base-Backbone interact. energy: 2.725 local terms energy: -160.809918 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -343.326556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.326556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.499726 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -99.440 Base-Backbone interact. energy: -1.146 local terms energy: -145.071432 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -9.221 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: 158 Temperature: 0.900000 Total energy: -702.505236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.505236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.739883 (E_RNA) where: Base-Base interactions energy: -480.927 where: short stacking energy: -213.304 Base-Backbone interact. energy: -1.135 local terms energy: -220.678035 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -64.710 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: 158 Temperature: 0.950000 Total energy: -666.929491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.929491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.136417 (E_RNA) where: Base-Base interactions energy: -465.905 where: short stacking energy: -200.990 Base-Backbone interact. energy: -0.128 local terms energy: -201.103340 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -53.816 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -605.598195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129275 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.734 local terms energy: -210.990588 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -54.544 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -598.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670667 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -165.720 Base-Backbone interact. energy: 2.729 local terms energy: -195.916837 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -42.767 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -548.541819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.178420 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -189.616 Base-Backbone interact. energy: 0.283 local terms energy: -182.344076 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 7.637 (S_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: 158 Temperature: 1.150000 Total energy: -498.020154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464734 (E_RNA) where: Base-Base interactions energy: -313.215 where: short stacking energy: -151.925 Base-Backbone interact. energy: -1.971 local terms energy: -183.278966 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.071 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -449.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.802959 (E_RNA) where: Base-Base interactions energy: -284.799 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.229 local terms energy: -163.774356 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -30.510 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -408.703136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.703136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.993469 (E_RNA) where: Base-Base interactions energy: -245.481 where: short stacking energy: -122.953 Base-Backbone interact. energy: -1.096 local terms energy: -162.416638 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -23.482 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -386.038848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.038848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084494 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -109.254 Base-Backbone interact. energy: 2.951 local terms energy: -152.365167 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -17.265 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -344.336550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.336550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402930 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.836 local terms energy: -139.977987 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -15.980 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -711.010571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.010571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.012335 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -211.377 Base-Backbone interact. energy: 0.314 local terms energy: -229.664849 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -665.257416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.257416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.344616 (E_RNA) where: Base-Base interactions energy: -456.454 where: short stacking energy: -194.042 Base-Backbone interact. energy: -0.368 local terms energy: -208.522515 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -52.012 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.107329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396748 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -170.625 Base-Backbone interact. energy: -1.417 local terms energy: -208.618212 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -49.149 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -585.529842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678629 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.028 local terms energy: -191.637003 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -40.864 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: 159 Temperature: 1.100000 Total energy: -531.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099503 (E_RNA) where: Base-Base interactions energy: -348.299 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.679 local terms energy: -189.121398 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 6.801 (S_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: 159 Temperature: 1.150000 Total energy: -460.974997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976728 (E_RNA) where: Base-Base interactions energy: -298.613 where: short stacking energy: -126.729 Base-Backbone interact. energy: -2.005 local terms energy: -160.358932 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -21.548 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -450.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.319073 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.108 local terms energy: -157.932127 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -23.608 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -372.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.832074 (E_RNA) where: Base-Base interactions energy: -221.110 where: short stacking energy: -103.144 Base-Backbone interact. energy: 0.827 local terms energy: -152.549573 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -19.882 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -398.052266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.052266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140160 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -114.338 Base-Backbone interact. energy: -1.632 local terms energy: -154.337436 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -28.781 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -344.266800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695286 (E_RNA) where: Base-Base interactions energy: -202.068 where: short stacking energy: -98.603 Base-Backbone interact. energy: 1.121 local terms energy: -143.748688 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -6.354 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -715.415696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.415696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.574920 (E_RNA) where: Base-Base interactions energy: -481.355 where: short stacking energy: -212.331 Base-Backbone interact. energy: -0.511 local terms energy: -233.708628 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -64.744 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -667.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.953928 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -204.669 Base-Backbone interact. energy: 1.706 local terms energy: -209.818077 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -52.327 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -621.764542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.764542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.986297 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -191.736 Base-Backbone interact. energy: 0.663 local terms energy: -195.702313 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.917 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.828940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083743 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -176.133 Base-Backbone interact. energy: -1.827 local terms energy: -203.142623 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.500 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -530.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211443 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -154.768 Base-Backbone interact. energy: 0.901 local terms energy: -182.501511 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 7.871 (S_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: 160 Temperature: 1.150000 Total energy: -431.975285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.975285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.098329 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.739 local terms energy: -171.691112 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -34.435 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -476.835406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.044627 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -144.452 Base-Backbone interact. energy: 0.990 local terms energy: -175.129700 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -33.330 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -399.014011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.317365 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -112.456 Base-Backbone interact. energy: -1.234 local terms energy: -173.829240 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -18.052 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -365.089338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.089338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206418 (E_RNA) where: Base-Base interactions energy: -197.439 where: short stacking energy: -98.274 Base-Backbone interact. energy: -1.030 local terms energy: -166.736903 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -19.257 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -367.093492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.354303 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.940 local terms energy: -142.511497 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -16.179 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -709.323737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.323737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.487325 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -225.227 Base-Backbone interact. energy: 1.647 local terms energy: -230.120380 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -58.544 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -660.996214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.582118 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -193.314 Base-Backbone interact. energy: -0.898 local terms energy: -215.881674 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -51.394 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -628.132691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.204361 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -194.133 Base-Backbone interact. energy: -2.069 local terms energy: -199.571523 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.876 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -597.482534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845639 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.338 local terms energy: -220.439512 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -53.514 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -527.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.123602 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.808 local terms energy: -174.718846 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 12.733 (S_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: 161 Temperature: 1.150000 Total energy: -464.905241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.125892 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.420 local terms energy: -174.676961 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -35.630 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -415.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.606569 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -118.893 Base-Backbone interact. energy: -1.707 local terms energy: -153.916609 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -15.729 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -387.676520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982005 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.649 local terms energy: -159.923424 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -403.104791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.104791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.321124 (E_RNA) where: Base-Base interactions energy: -251.283 where: short stacking energy: -121.114 Base-Backbone interact. energy: 1.687 local terms energy: -153.724971 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -22.173 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -351.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.410712 (E_RNA) where: Base-Base interactions energy: -202.456 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.714 local terms energy: -148.240785 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -708.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.476687 (E_RNA) where: Base-Base interactions energy: -483.055 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.569 local terms energy: -224.852673 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -673.828525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.881857 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -202.351 Base-Backbone interact. energy: 1.685 local terms energy: -221.815565 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -49.617 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -646.029455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.029455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.140895 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -191.200 Base-Backbone interact. energy: -1.034 local terms energy: -210.263406 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -581.075536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959286 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -167.524 Base-Backbone interact. energy: 0.463 local terms energy: -205.625640 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.884 (S_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: 162 Temperature: 1.100000 Total energy: -547.030169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.030169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272268 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.431 local terms energy: -182.651622 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 7.242 (S_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: 162 Temperature: 1.150000 Total energy: -491.090466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.636245 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.666 local terms energy: -180.041456 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -33.092 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -412.810102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.810102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.840136 (E_RNA) where: Base-Base interactions energy: -247.525 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.189 local terms energy: -166.126532 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -419.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.835352 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -134.842 Base-Backbone interact. energy: 0.639 local terms energy: -154.859228 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -23.806 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -401.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013007 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -108.512 Base-Backbone interact. energy: -1.356 local terms energy: -142.416585 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -11.303 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -353.048841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.477999 (E_RNA) where: Base-Base interactions energy: -220.053 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.678 local terms energy: -132.747468 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -20.663 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -723.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.998304 (E_RNA) where: Base-Base interactions energy: -493.250 where: short stacking energy: -225.421 Base-Backbone interact. energy: -0.220 local terms energy: -230.528781 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -61.555 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -672.631959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.631959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.691292 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -204.297 Base-Backbone interact. energy: 0.499 local terms energy: -212.595629 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -619.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.361628 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -182.251 Base-Backbone interact. energy: -0.109 local terms energy: -203.053822 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -47.554 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -549.720185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953294 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.331 local terms energy: -188.209872 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 8.233 (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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -526.160974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.160974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027832 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.982 local terms energy: -186.580963 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.867 (S_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: 163 Temperature: 1.150000 Total energy: -512.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.503318 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.227 local terms energy: -197.259017 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.709 (S_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: -413.874894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.921590 (E_RNA) where: Base-Base interactions energy: -250.259 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.889 local terms energy: -162.774154 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -432.063582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.210933 (E_RNA) where: Base-Base interactions energy: -269.040 where: short stacking energy: -108.352 Base-Backbone interact. energy: -1.098 local terms energy: -162.072332 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -14.816 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: 163 Temperature: 1.300000 Total energy: -382.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.203681 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -106.242 Base-Backbone interact. energy: -1.991 local terms energy: -159.521718 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -13.754 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -355.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344799 (E_RNA) where: Base-Base interactions energy: -203.479 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.336 local terms energy: -151.530061 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -24.898 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: 164 Temperature: 0.900000 Total energy: -717.445455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.445455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.869482 (E_RNA) where: Base-Base interactions energy: -490.442 where: short stacking energy: -217.270 Base-Backbone interact. energy: -1.458 local terms energy: -225.969503 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -62.163 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -670.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.647368 (E_RNA) where: Base-Base interactions energy: -450.738 where: short stacking energy: -211.408 Base-Backbone interact. energy: -0.492 local terms energy: -219.417414 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -50.383 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -615.243940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.346876 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -183.283 Base-Backbone interact. energy: -0.629 local terms energy: -207.166207 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -47.416 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: 164 Temperature: 1.050000 Total energy: -588.509353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638185 (E_RNA) where: Base-Base interactions energy: -398.342 where: short stacking energy: -181.476 Base-Backbone interact. energy: 0.458 local terms energy: -199.754361 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -557.271593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584463 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.670 local terms energy: -212.512367 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -47.171 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -488.206471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.312848 (E_RNA) where: Base-Base interactions energy: -308.367 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.051 local terms energy: -179.894768 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -28.623 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: 164 Temperature: 1.200000 Total energy: -456.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.715841 (E_RNA) where: Base-Base interactions energy: -296.282 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.522 local terms energy: -159.911194 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -32.721 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -462.580528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.816263 (E_RNA) where: Base-Base interactions energy: -288.405 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.715 local terms energy: -173.695761 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -24.268 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: 164 Temperature: 1.300000 Total energy: -391.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.239593 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -101.350 Base-Backbone interact. energy: -1.437 local terms energy: -157.689988 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -15.501 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -351.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.537579 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.426 local terms energy: -139.671826 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -19.329 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -707.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479627 (E_RNA) where: Base-Base interactions energy: -486.449 where: short stacking energy: -213.384 Base-Backbone interact. energy: -1.601 local terms energy: -219.430047 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -62.801 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -675.335048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.335048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.391349 (E_RNA) where: Base-Base interactions energy: -468.431 where: short stacking energy: -207.266 Base-Backbone interact. energy: 0.656 local terms energy: -207.616998 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -60.115 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: 165 Temperature: 1.000000 Total energy: -620.221829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.229494 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.502 local terms energy: -199.049368 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -596.538036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642497 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -185.673 Base-Backbone interact. energy: -0.993 local terms energy: -200.034774 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 7.104 (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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -554.475690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.475690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556032 (E_RNA) where: Base-Base interactions energy: -354.650 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.317 local terms energy: -199.588687 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -40.510 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -484.595653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.595653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.161891 (E_RNA) where: Base-Base interactions energy: -310.169 where: short stacking energy: -146.702 Base-Backbone interact. energy: -1.501 local terms energy: -173.491900 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -37.228 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -473.180303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.180303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.279095 (E_RNA) where: Base-Base interactions energy: -304.359 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.817 local terms energy: -168.102406 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -34.408 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -419.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.081448 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.160 local terms energy: -156.107548 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -25.840 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -419.294447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.655313 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -129.549 Base-Backbone interact. energy: -1.269 local terms energy: -149.994036 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -28.245 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -361.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328156 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -91.062 Base-Backbone interact. energy: -1.070 local terms energy: -149.851065 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -707.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.905102 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -223.184 Base-Backbone interact. energy: -1.051 local terms energy: -223.339617 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -65.442 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -681.532701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.532701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.540334 (E_RNA) where: Base-Base interactions energy: -465.450 where: short stacking energy: -211.173 Base-Backbone interact. energy: -0.597 local terms energy: -215.493020 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -594.754642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119781 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -177.523 Base-Backbone interact. energy: -2.003 local terms energy: -201.235269 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 7.365 (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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -598.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783947 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -181.624 Base-Backbone interact. energy: 0.917 local terms energy: -199.074076 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -47.262 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -548.227276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510808 (E_RNA) where: Base-Base interactions energy: -355.191 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.326 local terms energy: -192.994366 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -39.498 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -473.461160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930949 (E_RNA) where: Base-Base interactions energy: -300.340 where: short stacking energy: -147.587 Base-Backbone interact. energy: 0.131 local terms energy: -173.722361 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -35.387 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -467.521601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.730189 (E_RNA) where: Base-Base interactions energy: -301.133 where: short stacking energy: -144.464 Base-Backbone interact. energy: 0.593 local terms energy: -167.190260 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -31.283 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -411.731862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.731862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.197173 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -133.787 Base-Backbone interact. energy: -1.590 local terms energy: -145.944123 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.465 (S_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: 166 Temperature: 1.300000 Total energy: -385.134493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339031 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.784 local terms energy: -153.310255 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -32.686 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -331.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940475 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -85.634 Base-Backbone interact. energy: 0.149 local terms energy: -134.192621 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -8.182 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: 167 Temperature: 0.900000 Total energy: -714.557061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.557061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.600387 (E_RNA) where: Base-Base interactions energy: -485.148 where: short stacking energy: -226.198 Base-Backbone interact. energy: -1.449 local terms energy: -228.003687 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -63.004 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -676.752948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.752948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.823739 (E_RNA) where: Base-Base interactions energy: -458.021 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.647 local terms energy: -218.155549 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -58.882 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -606.076820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.567629 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -185.458 Base-Backbone interact. energy: -1.910 local terms energy: -202.919153 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 8.491 (S_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: 167 Temperature: 1.050000 Total energy: -595.809436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831362 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.882 local terms energy: -193.626533 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -546.839253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.094183 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -162.100 Base-Backbone interact. energy: -2.481 local terms energy: -201.648057 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -495.278794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.856478 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -143.029 Base-Backbone interact. energy: -1.411 local terms energy: -183.729858 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -42.515 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -408.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.088347 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.138 local terms energy: -163.697879 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.517 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -410.374429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.374429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.528939 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -125.526 Base-Backbone interact. energy: 4.162 local terms energy: -152.995460 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -17.768 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -364.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.843143 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -101.070 Base-Backbone interact. energy: -1.797 local terms energy: -143.107215 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -18.479 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -324.785171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.785171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.616524 (E_RNA) where: Base-Base interactions energy: -190.580 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.656 local terms energy: -134.380219 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.831 (S_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: 168 Temperature: 0.900000 Total energy: -709.948668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.948668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.001294 (E_RNA) where: Base-Base interactions energy: -477.377 where: short stacking energy: -215.861 Base-Backbone interact. energy: -1.356 local terms energy: -231.268417 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -65.680 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -690.740895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.740895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.106556 (E_RNA) where: Base-Base interactions energy: -468.545 where: short stacking energy: -213.735 Base-Backbone interact. energy: -0.644 local terms energy: -221.917583 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -55.261 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -632.497142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.553773 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -195.153 Base-Backbone interact. energy: -1.601 local terms energy: -207.298947 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -49.005 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -614.053032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.053032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.239816 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -185.720 Base-Backbone interact. energy: -0.926 local terms energy: -225.263715 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 13.187 (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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -537.722786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141761 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.446 local terms energy: -188.569328 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -40.020 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -477.479627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833788 (E_RNA) where: Base-Base interactions energy: -302.867 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.662 local terms energy: -174.305089 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -30.143 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -423.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.805693 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -123.240 Base-Backbone interact. energy: -1.859 local terms energy: -169.068265 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.926 (S_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: 168 Temperature: 1.250000 Total energy: -382.101046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.411295 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -116.534 Base-Backbone interact. energy: 1.526 local terms energy: -154.553627 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -370.118113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.118113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913547 (E_RNA) where: Base-Base interactions energy: -223.882 where: short stacking energy: -120.637 Base-Backbone interact. energy: 1.166 local terms energy: -152.197261 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 4.795 (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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -375.619228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.619228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057680 (E_RNA) where: Base-Base interactions energy: -229.163 where: short stacking energy: -99.390 Base-Backbone interact. energy: 0.050 local terms energy: -146.944312 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -11.779 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -711.938295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.938295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.365114 (E_RNA) where: Base-Base interactions energy: -484.110 where: short stacking energy: -221.780 Base-Backbone interact. energy: -0.984 local terms energy: -227.271065 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -64.967 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -693.270936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.795612 (E_RNA) where: Base-Base interactions energy: -483.042 where: short stacking energy: -221.046 Base-Backbone interact. energy: -0.617 local terms energy: -210.136505 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -55.362 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -625.399113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.399113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.497946 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -183.891 Base-Backbone interact. energy: -1.610 local terms energy: -184.853443 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.309 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -594.543089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328216 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -204.670 Base-Backbone interact. energy: -0.880 local terms energy: -209.743351 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 11.785 (S_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: 169 Temperature: 1.100000 Total energy: -539.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192364 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.710 local terms energy: -194.368290 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -44.302 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -489.989912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.989912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290242 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -138.446 Base-Backbone interact. energy: -1.927 local terms energy: -185.401938 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -37.144 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -422.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.090668 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -131.514 Base-Backbone interact. energy: 1.101 local terms energy: -170.885437 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -26.234 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: 169 Temperature: 1.250000 Total energy: -398.947941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.947941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.991251 (E_RNA) where: Base-Base interactions energy: -239.576 where: short stacking energy: -111.294 Base-Backbone interact. energy: -1.172 local terms energy: -158.242949 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -23.055 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -392.841521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.841521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.433726 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.394 local terms energy: -145.196058 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.592 (S_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: 169 Temperature: 1.350000 Total energy: -436.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.836623 (E_RNA) where: Base-Base interactions energy: -258.601 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.843 local terms energy: -177.393040 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -34.737 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -712.062971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.062971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.122394 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -208.199 Base-Backbone interact. energy: -1.172 local terms energy: -238.413526 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -60.555 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -682.909553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.449102 (E_RNA) where: Base-Base interactions energy: -471.124 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.316 local terms energy: -212.008839 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -55.369 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -597.634280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299087 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.252 local terms energy: -219.317076 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 8.665 (S_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: 170 Temperature: 1.050000 Total energy: -589.667700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947091 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.046 local terms energy: -188.425656 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.381 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -532.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364015 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -177.099 Base-Backbone interact. energy: -1.388 local terms energy: -176.920103 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -45.042 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -532.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.524041 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.683 local terms energy: -199.341371 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -45.285 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -400.222560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.222560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076787 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -113.692 Base-Backbone interact. energy: 0.987 local terms energy: -150.648726 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.854 (S_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: 170 Temperature: 1.250000 Total energy: -374.114090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.114090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554081 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -96.729 Base-Backbone interact. energy: 2.166 local terms energy: -173.000780 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -20.283 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -395.618048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789153 (E_RNA) where: Base-Base interactions energy: -254.034 where: short stacking energy: -109.933 Base-Backbone interact. energy: 0.079 local terms energy: -141.834752 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -16.546 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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -356.416522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.416522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684934 (E_RNA) where: Base-Base interactions energy: -213.591 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.650 local terms energy: -142.443768 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -14.319 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -709.576095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.576095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.647677 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -228.786 Base-Backbone interact. energy: -2.022 local terms energy: -228.503525 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -65.958 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -683.514283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.514283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.719493 (E_RNA) where: Base-Base interactions energy: -470.115 where: short stacking energy: -221.659 Base-Backbone interact. energy: 1.573 local terms energy: -215.177658 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -57.567 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: 171 Temperature: 1.000000 Total energy: -594.434908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977948 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -190.798 Base-Backbone interact. energy: 0.083 local terms energy: -214.361098 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 9.543 (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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -579.472162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704640 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -162.783 Base-Backbone interact. energy: 2.112 local terms energy: -187.404998 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -41.228 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -542.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451771 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.882 local terms energy: -198.855353 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.680 (S_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: -563.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947378 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -182.001 Base-Backbone interact. energy: -0.107 local terms energy: -188.426516 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -52.113 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -440.606217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.606217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617890 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -140.003 Base-Backbone interact. energy: -1.730 local terms energy: -173.022091 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -396.997501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.997501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271346 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.278 local terms energy: -153.836809 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -23.798 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -373.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.872536 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -90.267 Base-Backbone interact. energy: 0.142 local terms energy: -153.756661 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.496 (S_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: 171 Temperature: 1.350000 Total energy: -366.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907844 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -100.012 Base-Backbone interact. energy: 0.163 local terms energy: -160.864266 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -11.030 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -684.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.807544 (E_RNA) where: Base-Base interactions energy: -473.210 where: short stacking energy: -201.473 Base-Backbone interact. energy: -0.777 local terms energy: -210.820554 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -710.699217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.699217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.860238 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -219.388 Base-Backbone interact. energy: -1.540 local terms energy: -234.570035 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -62.952 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -613.979183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511059 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -181.920 Base-Backbone interact. energy: 1.330 local terms energy: -200.664947 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -45.272 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -581.927291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.104964 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -193.332 Base-Backbone interact. energy: -0.674 local terms energy: -212.461366 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 10.178 (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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -500.644753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.644753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892721 (E_RNA) where: Base-Base interactions energy: -316.192 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.715 local terms energy: -183.985516 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -37.302 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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.287567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.471883 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.183 local terms energy: -167.003269 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.412 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: 172 Temperature: 1.200000 Total energy: -475.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.296255 (E_RNA) where: Base-Base interactions energy: -297.332 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.267 local terms energy: -179.231957 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.880 (S_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: 172 Temperature: 1.250000 Total energy: -403.242910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.242910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.274967 (E_RNA) where: Base-Base interactions energy: -244.095 where: short stacking energy: -102.776 Base-Backbone interact. energy: 4.621 local terms energy: -164.801358 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 1.032 (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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -381.064554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.589968 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -100.371 Base-Backbone interact. energy: -1.182 local terms energy: -145.392220 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -16.427 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -344.375778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525819 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.843 local terms energy: -124.079033 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -698.483273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.790531 (E_RNA) where: Base-Base interactions energy: -478.848 where: short stacking energy: -202.798 Base-Backbone interact. energy: -0.024 local terms energy: -219.918416 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -49.816 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -700.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.358061 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -212.481 Base-Backbone interact. energy: -1.319 local terms energy: -215.988658 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -58.661 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: 173 Temperature: 1.000000 Total energy: -599.832710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020609 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.993 local terms energy: -201.084213 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -43.130 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -587.258690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922242 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -195.475 Base-Backbone interact. energy: 0.589 local terms energy: -208.611940 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 8.664 (S_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: 173 Temperature: 1.100000 Total energy: -542.935638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.935638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.189000 (E_RNA) where: Base-Base interactions energy: -339.025 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.036 local terms energy: -204.127509 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -49.605 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -490.469638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.645289 (E_RNA) where: Base-Base interactions energy: -301.411 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.931 local terms energy: -188.303371 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -39.442 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: 173 Temperature: 1.200000 Total energy: -460.924596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.016299 (E_RNA) where: Base-Base interactions energy: -292.734 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.469 local terms energy: -167.812738 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.600 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -414.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.537077 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -120.960 Base-Backbone interact. energy: 0.132 local terms energy: -155.087751 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -20.819 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -370.379024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.379024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846284 (E_RNA) where: Base-Base interactions energy: -229.813 where: short stacking energy: -102.580 Base-Backbone interact. energy: 2.247 local terms energy: -144.280201 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 1.467 (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: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -339.235892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237751 (E_RNA) where: Base-Base interactions energy: -212.481 where: short stacking energy: -89.284 Base-Backbone interact. energy: -1.188 local terms energy: -125.568440 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -728.134622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.134622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.174409 (E_RNA) where: Base-Base interactions energy: -494.199 where: short stacking energy: -219.586 Base-Backbone interact. energy: -0.682 local terms energy: -233.293185 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -60.182 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: 174 Temperature: 0.950000 Total energy: -684.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.285055 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -212.651 Base-Backbone interact. energy: -1.117 local terms energy: -217.725422 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -53.614 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: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -611.679047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.679047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.790464 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -187.073 Base-Backbone interact. energy: -0.294 local terms energy: -193.241442 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -597.270478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203087 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -188.859 Base-Backbone interact. energy: 1.602 local terms energy: -219.071823 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 7.933 (S_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: 174 Temperature: 1.100000 Total energy: -560.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274091 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -181.579 Base-Backbone interact. energy: 1.093 local terms energy: -204.627463 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -52.259 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -518.727484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809935 (E_RNA) where: Base-Base interactions energy: -316.967 where: short stacking energy: -160.189 Base-Backbone interact. energy: -1.400 local terms energy: -200.443364 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -44.461 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -438.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.460652 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -132.018 Base-Backbone interact. energy: 0.395 local terms energy: -168.693697 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -24.321 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -452.888006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.888006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021152 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -128.118 Base-Backbone interact. energy: -1.127 local terms energy: -170.823736 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -23.346 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -370.541455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.670033 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -114.036 Base-Backbone interact. energy: 0.621 local terms energy: -143.826987 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -15.991 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: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -334.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769896 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.224 local terms energy: -139.071439 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -10.367 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -707.714454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.714454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.864411 (E_RNA) where: Base-Base interactions energy: -476.031 where: short stacking energy: -209.833 Base-Backbone interact. energy: -1.088 local terms energy: -230.744716 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -59.149 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: 175 Temperature: 0.950000 Total energy: -681.448754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.448754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.584406 (E_RNA) where: Base-Base interactions energy: -457.798 where: short stacking energy: -213.766 Base-Backbone interact. energy: -0.445 local terms energy: -223.341282 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -56.456 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -599.147017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470012 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -176.726 Base-Backbone interact. energy: -1.817 local terms energy: -194.562178 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -38.049 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -577.471692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265905 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -180.830 Base-Backbone interact. energy: -0.329 local terms energy: -208.716116 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 7.794 (S_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: 175 Temperature: 1.100000 Total energy: -542.292051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607648 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -169.142 Base-Backbone interact. energy: 0.470 local terms energy: -187.457610 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -41.182 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -511.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867183 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.243 local terms energy: -178.233539 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -409.939641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.939641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.945220 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.834 local terms energy: -162.991283 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -28.458 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -413.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.057248 (E_RNA) where: Base-Base interactions energy: -261.569 where: short stacking energy: -130.309 Base-Backbone interact. energy: 1.041 local terms energy: -153.529052 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -25.299 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -348.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.758432 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -85.699 Base-Backbone interact. energy: 1.327 local terms energy: -147.485698 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -14.455 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -334.513155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622870 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -82.898 Base-Backbone interact. energy: -1.404 local terms energy: -145.250435 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -15.850 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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -690.410828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.410828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.633659 (E_RNA) where: Base-Base interactions energy: -470.837 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.860 local terms energy: -218.937398 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -53.709 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -676.900629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.900629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.031249 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -200.595 Base-Backbone interact. energy: -0.203 local terms energy: -218.268887 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -56.604 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -600.571512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.026594 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -201.101 Base-Backbone interact. energy: -0.378 local terms energy: -200.758033 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 8.455 (S_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: 176 Temperature: 1.050000 Total energy: -592.917408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986220 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -180.062 Base-Backbone interact. energy: -0.196 local terms energy: -189.307688 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -40.593 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -531.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596299 (E_RNA) where: Base-Base interactions energy: -342.047 where: short stacking energy: -154.383 Base-Backbone interact. energy: 0.179 local terms energy: -189.727899 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -38.944 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -489.911909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200858 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -153.568 Base-Backbone interact. energy: -1.277 local terms energy: -147.018489 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.646 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -414.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882663 (E_RNA) where: Base-Base interactions energy: -262.834 where: short stacking energy: -127.964 Base-Backbone interact. energy: 0.050 local terms energy: -152.097971 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -21.617 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -387.216169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.216169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391531 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.445 local terms energy: -141.835589 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -17.705 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -351.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.296622 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.970 local terms energy: -146.597325 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -13.120 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -357.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.916784 (E_RNA) where: Base-Base interactions energy: -216.472 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.541 local terms energy: -141.903564 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 1.185 (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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -708.435350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.435350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.465918 (E_RNA) where: Base-Base interactions energy: -473.418 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.864 local terms energy: -234.184200 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -64.040 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -680.472823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.472823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.516806 (E_RNA) where: Base-Base interactions energy: -465.476 where: short stacking energy: -220.887 Base-Backbone interact. energy: -0.604 local terms energy: -214.436910 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -54.491 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -606.510392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444326 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -179.887 Base-Backbone interact. energy: -1.589 local terms energy: -207.185301 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 6.934 (S_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: 177 Temperature: 1.050000 Total energy: -595.506664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774811 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -180.694 Base-Backbone interact. energy: 1.193 local terms energy: -202.201211 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -46.564 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -549.019136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098312 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -169.805 Base-Backbone interact. energy: -1.397 local terms energy: -201.113826 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -45.540 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -474.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.143158 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -153.360 Base-Backbone interact. energy: 2.168 local terms energy: -178.936188 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -34.984 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -425.243246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.243246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475703 (E_RNA) where: Base-Base interactions energy: -250.675 where: short stacking energy: -126.629 Base-Backbone interact. energy: 0.450 local terms energy: -175.250695 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -32.365 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -415.541901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.541901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731543 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.333 local terms energy: -180.545717 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -30.386 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -341.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.917935 (E_RNA) where: Base-Base interactions energy: -212.549 where: short stacking energy: -99.713 Base-Backbone interact. energy: -1.198 local terms energy: -128.170678 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -354.817674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.817674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276548 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.308 local terms energy: -134.363267 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -16.150 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -697.813584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.844267 (E_RNA) where: Base-Base interactions energy: -473.515 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.590 local terms energy: -223.738927 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -59.403 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -677.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.038850 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -196.137 Base-Backbone interact. energy: 0.660 local terms energy: -235.395225 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.626 (S_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: 178 Temperature: 1.000000 Total energy: -588.817442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230924 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.256 local terms energy: -188.867041 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 7.413 (S_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: 178 Temperature: 1.050000 Total energy: -595.476180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681843 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -175.995 Base-Backbone interact. energy: -1.660 local terms energy: -178.437746 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -41.800 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.162882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000362 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -190.169 Base-Backbone interact. energy: -0.646 local terms energy: -199.375175 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.837 (S_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: 178 Temperature: 1.150000 Total energy: -437.002349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.002349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359977 (E_RNA) where: Base-Base interactions energy: -263.795 where: short stacking energy: -131.914 Base-Backbone interact. energy: -1.515 local terms energy: -172.049584 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -29.647 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -465.620507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.620507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.407085 (E_RNA) where: Base-Base interactions energy: -281.074 where: short stacking energy: -129.444 Base-Backbone interact. energy: 0.528 local terms energy: -185.861503 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.787 (S_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: 178 Temperature: 1.250000 Total energy: -393.072618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.719753 (E_RNA) where: Base-Base interactions energy: -256.975 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.448 local terms energy: -136.296787 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -24.452 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -348.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.417531 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -89.534 Base-Backbone interact. energy: 2.716 local terms energy: -151.238605 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -16.010 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -380.157862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.157862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355974 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -117.420 Base-Backbone interact. energy: -1.093 local terms energy: -146.845437 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -17.619 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -713.102277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.102277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.234312 (E_RNA) where: Base-Base interactions energy: -481.562 where: short stacking energy: -214.786 Base-Backbone interact. energy: -1.565 local terms energy: -230.107384 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -59.796 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -686.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.912504 (E_RNA) where: Base-Base interactions energy: -460.397 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.329 local terms energy: -226.186136 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -55.487 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908192 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -183.678 Base-Backbone interact. energy: -0.392 local terms energy: -210.408697 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 6.604 (S_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: 179 Temperature: 1.050000 Total energy: -586.941563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240280 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -181.081 Base-Backbone interact. energy: -1.288 local terms energy: -210.257650 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -51.064 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -563.741595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002628 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -167.993 Base-Backbone interact. energy: -1.932 local terms energy: -195.458170 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.604 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -476.193614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.193614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.321790 (E_RNA) where: Base-Base interactions energy: -290.013 where: short stacking energy: -139.854 Base-Backbone interact. energy: 0.237 local terms energy: -186.544922 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -30.966 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -422.309490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.309490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369922 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -128.630 Base-Backbone interact. energy: -1.306 local terms energy: -163.928459 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -433.414714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.414714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.833792 (E_RNA) where: Base-Base interactions energy: -267.786 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.226 local terms energy: -165.822419 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -23.105 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -362.442541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.442541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.749597 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -113.136 Base-Backbone interact. energy: -1.504 local terms energy: -145.781989 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -17.983 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -364.587873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.587873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678117 (E_RNA) where: Base-Base interactions energy: -223.190 where: short stacking energy: -123.751 Base-Backbone interact. energy: 2.181 local terms energy: -145.669365 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 2.090 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -681.419048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.419048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.733206 (E_RNA) where: Base-Base interactions energy: -462.965 where: short stacking energy: -207.267 Base-Backbone interact. energy: -1.725 local terms energy: -217.043459 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -58.929 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -683.561563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.561563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.658308 (E_RNA) where: Base-Base interactions energy: -464.405 where: short stacking energy: -211.679 Base-Backbone interact. energy: -0.823 local terms energy: -218.430602 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973207 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -185.670 Base-Backbone interact. energy: 1.747 local terms energy: -200.079855 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -46.757 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -559.251811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038789 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -180.047 Base-Backbone interact. energy: -1.228 local terms energy: -197.508374 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 8.787 (S_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: 180 Temperature: 1.100000 Total energy: -561.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307444 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -182.431 Base-Backbone interact. energy: 2.343 local terms energy: -199.280492 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -52.517 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -480.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773018 (E_RNA) where: Base-Base interactions energy: -314.328 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.358 local terms energy: -166.086957 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -28.295 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -438.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.433989 (E_RNA) where: Base-Base interactions energy: -265.416 where: short stacking energy: -126.908 Base-Backbone interact. energy: 1.033 local terms energy: -174.050674 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -23.035 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -413.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411872 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.540 local terms energy: -158.599798 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -26.159 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -354.926833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.926833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.297804 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -93.451 Base-Backbone interact. energy: 0.328 local terms energy: -151.015751 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -16.650 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -369.101299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.101299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.353532 (E_RNA) where: Base-Base interactions energy: -239.177 where: short stacking energy: -128.445 Base-Backbone interact. energy: 0.906 local terms energy: -131.081782 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -680.790733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889171 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.705 local terms energy: -233.781568 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -64.253 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -691.167819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.167819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.553479 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -205.188 Base-Backbone interact. energy: -1.442 local terms energy: -216.382688 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -55.756 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -623.282003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.282003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.345332 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -191.249 Base-Backbone interact. energy: 0.982 local terms energy: -219.749379 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -48.693 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: 181 Temperature: 1.050000 Total energy: -593.953980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603495 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.326 local terms energy: -210.586599 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.650 (S_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: 181 Temperature: 1.100000 Total energy: -533.331611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113574 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.320 local terms energy: -183.698438 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 6.782 (S_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: 181 Temperature: 1.150000 Total energy: -481.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540518 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.650 local terms energy: -184.367793 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.891 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -452.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.534260 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.232 local terms energy: -178.043524 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -31.254 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -423.543790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.543790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.736311 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.415 local terms energy: -174.431724 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -31.368 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -367.358143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.358143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.654363 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -94.189 Base-Backbone interact. energy: -1.184 local terms energy: -149.740164 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -18.595 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -357.607682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.607682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.980242 (E_RNA) where: Base-Base interactions energy: -218.203 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.611 local terms energy: -139.166901 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -13.213 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -716.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.905330 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -220.580 Base-Backbone interact. energy: -0.909 local terms energy: -230.175648 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -59.543 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -684.472270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.472270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.700459 (E_RNA) where: Base-Base interactions energy: -450.971 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.649 local terms energy: -233.079922 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -60.766 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -623.305952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.305952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.354108 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -217.734 Base-Backbone interact. energy: -0.004 local terms energy: -216.067291 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -65.354 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -604.687842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033061 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -190.492 Base-Backbone interact. energy: 1.091 local terms energy: -213.348208 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -54.894 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -564.873420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125579 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -154.535 Base-Backbone interact. energy: -1.510 local terms energy: -184.934541 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 10.252 (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: 182 Temperature: 1.150000 Total energy: -505.954768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552397 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.549 local terms energy: -182.113074 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.832 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -509.814085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.814085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001256 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -152.985 Base-Backbone interact. energy: 3.307 local terms energy: -163.235974 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.131 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -390.373497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632775 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.459 local terms energy: -144.496984 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -16.493 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -364.594884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.594884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745360 (E_RNA) where: Base-Base interactions energy: -211.943 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.967 local terms energy: -151.835704 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -13.302 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -342.211581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.500012 (E_RNA) where: Base-Base interactions energy: -200.722 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.538 local terms energy: -141.239616 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -21.750 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -707.780117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.780117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.123669 (E_RNA) where: Base-Base interactions energy: -479.755 where: short stacking energy: -217.544 Base-Backbone interact. energy: 0.596 local terms energy: -228.964674 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -61.471 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -686.919618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.941328 (E_RNA) where: Base-Base interactions energy: -452.275 where: short stacking energy: -216.530 Base-Backbone interact. energy: -2.222 local terms energy: -232.444618 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -627.980916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.980916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.111462 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -205.022 Base-Backbone interact. energy: -1.071 local terms energy: -216.871337 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -61.832 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -597.740618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474417 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -179.895 Base-Backbone interact. energy: -1.150 local terms energy: -198.342755 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 7.734 (S_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: 183 Temperature: 1.100000 Total energy: -562.572598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814502 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -168.809 Base-Backbone interact. energy: 2.020 local terms energy: -171.711244 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -39.200 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -481.577121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220752 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -135.971 Base-Backbone interact. energy: 0.194 local terms energy: -172.296526 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.644 (S_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: 183 Temperature: 1.200000 Total energy: -482.676894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.676894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.006983 (E_RNA) where: Base-Base interactions energy: -316.852 where: short stacking energy: -135.717 Base-Backbone interact. energy: -2.224 local terms energy: -163.930292 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -382.957652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.957652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047687 (E_RNA) where: Base-Base interactions energy: -230.062 where: short stacking energy: -97.601 Base-Backbone interact. energy: 1.893 local terms energy: -154.879019 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -16.983 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -381.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.081641 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -90.805 Base-Backbone interact. energy: -1.126 local terms energy: -152.257784 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -378.522556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.522556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.561571 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.637 local terms energy: -166.674070 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -26.661 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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -685.100259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763988 (E_RNA) where: Base-Base interactions energy: -457.688 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.651 local terms energy: -227.425155 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -58.491 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -703.540577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.540577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.540577 (E_RNA) where: Base-Base interactions energy: -485.724 where: short stacking energy: -210.827 Base-Backbone interact. energy: -0.105 local terms energy: -217.711702 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -617.474053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.474053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.319260 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -191.749 Base-Backbone interact. energy: -0.079 local terms energy: -208.602716 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 7.845 (S_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: 184 Temperature: 1.050000 Total energy: -596.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917911 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -202.335 Base-Backbone interact. energy: -0.018 local terms energy: -201.977582 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -578.555799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349170 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -167.227 Base-Backbone interact. energy: -2.344 local terms energy: -196.920109 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -37.612 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -462.170686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.351408 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -143.071 Base-Backbone interact. energy: -1.081 local terms energy: -172.747195 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -27.978 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -484.865373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.865373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.908685 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -135.634 Base-Backbone interact. energy: -1.360 local terms energy: -194.732048 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -370.435984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507418 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.639 local terms energy: -158.988694 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -13.536 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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -361.371848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715427 (E_RNA) where: Base-Base interactions energy: -202.759 where: short stacking energy: -92.029 Base-Backbone interact. energy: 0.567 local terms energy: -159.523061 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -17.183 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -346.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384350 (E_RNA) where: Base-Base interactions energy: -219.110 where: short stacking energy: -97.848 Base-Backbone interact. energy: 2.289 local terms energy: -129.563105 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -690.024865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.024865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.127488 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -216.193 Base-Backbone interact. energy: -1.038 local terms energy: -225.772706 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -57.929 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -677.900168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.900168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.239490 (E_RNA) where: Base-Base interactions energy: -472.980 where: short stacking energy: -195.747 Base-Backbone interact. energy: 1.166 local terms energy: -206.425481 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.687 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.762155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337251 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -179.254 Base-Backbone interact. energy: -2.241 local terms energy: -214.147953 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 7.575 (S_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: 185 Temperature: 1.050000 Total energy: -590.424303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879521 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -178.424 Base-Backbone interact. energy: -0.116 local terms energy: -194.725382 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -41.070 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -567.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571600 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -187.764 Base-Backbone interact. energy: -2.107 local terms energy: -214.082010 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -49.977 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: 185 Temperature: 1.150000 Total energy: -524.996979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.030194 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -169.791 Base-Backbone interact. energy: 0.625 local terms energy: -182.731617 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -452.255868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.255868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487372 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -129.106 Base-Backbone interact. energy: 1.720 local terms energy: -170.771799 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -31.770 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -384.921983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.921983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390385 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -117.276 Base-Backbone interact. energy: 0.025 local terms energy: -153.661953 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -31.964 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -352.780085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.780085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.014770 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.908 local terms energy: -138.270642 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -15.683 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -357.933908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192156 (E_RNA) where: Base-Base interactions energy: -215.454 where: short stacking energy: -94.224 Base-Backbone interact. energy: 0.018 local terms energy: -142.756352 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -19.060 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -724.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.325870 (E_RNA) where: Base-Base interactions energy: -496.500 where: short stacking energy: -223.916 Base-Backbone interact. energy: -0.569 local terms energy: -228.256684 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -60.749 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: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -683.578767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.809991 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -202.217 Base-Backbone interact. energy: 1.881 local terms energy: -208.213840 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -625.625569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.625569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647165 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -178.037 Base-Backbone interact. energy: 2.774 local terms energy: -202.979025 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.340 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: 186 Temperature: 1.050000 Total energy: -592.154807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982572 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -180.689 Base-Backbone interact. energy: -0.868 local terms energy: -212.292156 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 9.828 (S_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: 186 Temperature: 1.100000 Total energy: -534.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.272941 (E_RNA) where: Base-Base interactions energy: -342.892 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.311 local terms energy: -191.070033 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -44.372 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: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -513.257890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.622116 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.674 local terms energy: -196.597328 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -44.280 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -449.728439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.728439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162765 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -138.620 Base-Backbone interact. energy: 1.497 local terms energy: -164.626067 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -29.321 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -385.519961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.519961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.984032 (E_RNA) where: Base-Base interactions energy: -227.365 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.483 local terms energy: -158.135672 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -18.971 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -344.392647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.392647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578993 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.337 local terms energy: -134.500957 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -2.245 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -363.849256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070203 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.921 local terms energy: -156.527130 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -14.045 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -717.605863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.911226 (E_RNA) where: Base-Base interactions energy: -494.794 where: short stacking energy: -210.834 Base-Backbone interact. energy: -0.501 local terms energy: -222.616192 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -59.645 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -712.414719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.414719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.923972 (E_RNA) where: Base-Base interactions energy: -488.017 where: short stacking energy: -225.357 Base-Backbone interact. energy: -0.569 local terms energy: -224.338223 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -59.112 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -629.623450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093128 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -190.828 Base-Backbone interact. energy: 1.377 local terms energy: -208.807189 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.861 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -575.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752511 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.544 local terms energy: -193.175887 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 9.324 (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: 187 Temperature: 1.100000 Total energy: -562.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750447 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -181.626 Base-Backbone interact. energy: 1.242 local terms energy: -193.503614 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -56.226 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -476.530886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788589 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.151 local terms energy: -173.520994 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.258 (S_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: -456.118669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.118669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.266197 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -121.381 Base-Backbone interact. energy: -1.385 local terms energy: -154.956716 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -22.520 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -375.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396125 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.517 local terms energy: -154.273814 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 1.145 (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: 187 Temperature: 1.300000 Total energy: -383.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108406 (E_RNA) where: Base-Base interactions energy: -221.963 where: short stacking energy: -113.225 Base-Backbone interact. energy: 1.105 local terms energy: -163.250449 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.655 (S_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: 187 Temperature: 1.350000 Total energy: -343.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.234692 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.073 local terms energy: -129.927706 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -13.082 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -715.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.349917 (E_RNA) where: Base-Base interactions energy: -479.123 where: short stacking energy: -203.351 Base-Backbone interact. energy: -1.000 local terms energy: -236.226968 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -62.316 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -678.201367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.201367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.235317 (E_RNA) where: Base-Base interactions energy: -459.745 where: short stacking energy: -206.444 Base-Backbone interact. energy: -0.400 local terms energy: -218.090563 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -616.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.013873 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -186.514 Base-Backbone interact. energy: -0.200 local terms energy: -202.886063 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -44.035 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -560.532006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541234 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -179.775 Base-Backbone interact. energy: -0.925 local terms energy: -190.518020 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -552.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720669 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.426 local terms energy: -194.257059 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.132 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -475.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211602 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.212 local terms energy: -188.172171 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -32.165 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: 188 Temperature: 1.200000 Total energy: -451.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.384700 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -141.481 Base-Backbone interact. energy: -1.174 local terms energy: -156.344632 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.790 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -381.135695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.135695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.581294 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -108.813 Base-Backbone interact. energy: -1.685 local terms energy: -162.020846 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -26.158 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -348.495293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.986250 (E_RNA) where: Base-Base interactions energy: -209.892 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.367 local terms energy: -138.727106 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -17.744 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -382.182082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.638887 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -83.981 Base-Backbone interact. energy: 0.033 local terms energy: -152.024219 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -7.687 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -715.380310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.380310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.527611 (E_RNA) where: Base-Base interactions energy: -489.427 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.560 local terms energy: -225.541380 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -64.136 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -698.590339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.590339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.617132 (E_RNA) where: Base-Base interactions energy: -473.914 where: short stacking energy: -212.938 Base-Backbone interact. energy: -0.284 local terms energy: -224.418608 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -62.111 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -602.831744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922913 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.768 local terms energy: -195.946145 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -44.579 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -554.381070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621250 (E_RNA) where: Base-Base interactions energy: -332.312 where: short stacking energy: -159.218 Base-Backbone interact. energy: -1.012 local terms energy: -221.297324 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -46.795 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -539.847506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673048 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -163.430 Base-Backbone interact. energy: 1.003 local terms energy: -182.641011 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 8.826 (S_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: 189 Temperature: 1.150000 Total energy: -467.679928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.679928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828146 (E_RNA) where: Base-Base interactions energy: -291.730 where: short stacking energy: -143.519 Base-Backbone interact. energy: -1.288 local terms energy: -174.809752 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -26.822 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -470.779413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779413 (E_RNA) where: Base-Base interactions energy: -290.810 where: short stacking energy: -132.337 Base-Backbone interact. energy: 1.888 local terms energy: -181.857791 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -29.644 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -442.466057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.466057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.632171 (E_RNA) where: Base-Base interactions energy: -289.135 where: short stacking energy: -137.323 Base-Backbone interact. energy: -1.461 local terms energy: -152.036179 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -28.896 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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -386.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.839167 (E_RNA) where: Base-Base interactions energy: -253.327 where: short stacking energy: -130.556 Base-Backbone interact. energy: -1.039 local terms energy: -133.473698 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 1.066 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -348.523824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.561861 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -104.711 Base-Backbone interact. energy: 0.140 local terms energy: -141.572163 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 3.038 (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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -699.519052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.519052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.629074 (E_RNA) where: Base-Base interactions energy: -478.826 where: short stacking energy: -219.345 Base-Backbone interact. energy: -0.393 local terms energy: -220.409536 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -60.455 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -697.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.019033 (E_RNA) where: Base-Base interactions energy: -477.611 where: short stacking energy: -218.388 Base-Backbone interact. energy: -0.934 local terms energy: -219.473521 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -52.776 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842694 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -189.927 Base-Backbone interact. energy: 2.166 local terms energy: -184.432378 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.290 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: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -548.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431586 (E_RNA) where: Base-Base interactions energy: -341.803 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.343 local terms energy: -207.285900 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -44.204 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -536.576061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769514 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -158.342 Base-Backbone interact. energy: -2.273 local terms energy: -178.835832 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 8.193 (S_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: 190 Temperature: 1.150000 Total energy: -463.019789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244368 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.006 local terms energy: -191.094980 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -33.830 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -463.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859461 (E_RNA) where: Base-Base interactions energy: -297.517 where: short stacking energy: -136.481 Base-Backbone interact. energy: 6.746 local terms energy: -173.088275 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -27.135 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -389.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.675824 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -109.666 Base-Backbone interact. energy: -1.403 local terms energy: -137.028044 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -18.458 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -394.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647029 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -113.578 Base-Backbone interact. energy: 4.252 local terms energy: -163.187928 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -28.408 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -380.298515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.298515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599516 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.960 local terms energy: -158.730000 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -714.167545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.167545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.235129 (E_RNA) where: Base-Base interactions energy: -478.411 where: short stacking energy: -214.118 Base-Backbone interact. energy: 2.729 local terms energy: -238.552557 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -62.666 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: 191 Temperature: 0.950000 Total energy: -682.610734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.610734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.701636 (E_RNA) where: Base-Base interactions energy: -472.697 where: short stacking energy: -222.162 Base-Backbone interact. energy: -0.669 local terms energy: -209.334973 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -622.902933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.902933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.014282 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -180.645 Base-Backbone interact. energy: -1.888 local terms energy: -207.665157 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -552.969909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094926 (E_RNA) where: Base-Base interactions energy: -377.669 where: short stacking energy: -174.188 Base-Backbone interact. energy: 0.386 local terms energy: -184.812597 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 9.125 (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: 191 Temperature: 1.100000 Total energy: -510.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.720730 (E_RNA) where: Base-Base interactions energy: -311.779 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.301 local terms energy: -198.640767 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.884 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -484.158778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.084413 (E_RNA) where: Base-Base interactions energy: -297.637 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.678 local terms energy: -188.125562 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.926 (S_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: 191 Temperature: 1.200000 Total energy: -453.066596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.122788 (E_RNA) where: Base-Base interactions energy: -288.710 where: short stacking energy: -122.825 Base-Backbone interact. energy: 0.802 local terms energy: -165.215066 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -29.858 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -396.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.849596 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.422 local terms energy: -171.701670 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -31.457 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -393.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.162669 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.351 local terms energy: -156.447573 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -357.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.640725 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -97.406 Base-Backbone interact. energy: -1.544 local terms energy: -146.008170 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -690.449609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.654694 (E_RNA) where: Base-Base interactions energy: -471.681 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.526 local terms energy: -218.447583 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -55.816 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -695.342559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.779070 (E_RNA) where: Base-Base interactions energy: -466.791 where: short stacking energy: -221.965 Base-Backbone interact. energy: -1.773 local terms energy: -227.215324 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -61.042 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -627.589417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.589417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.863413 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -190.741 Base-Backbone interact. energy: -2.650 local terms energy: -195.861865 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -51.632 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -541.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424061 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.791 local terms energy: -193.381950 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 7.476 (S_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: 192 Temperature: 1.100000 Total energy: -534.906369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042696 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.565 local terms energy: -197.663648 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -45.295 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -482.744399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.744399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438656 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.175 local terms energy: -179.409634 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.694 (S_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: 192 Temperature: 1.200000 Total energy: -460.940747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.940747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.153331 (E_RNA) where: Base-Base interactions energy: -302.806 where: short stacking energy: -149.296 Base-Backbone interact. energy: 3.637 local terms energy: -162.984855 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 1.213 (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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -433.966815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114941 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.124 local terms energy: -178.571403 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -32.083 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: 192 Temperature: 1.300000 Total energy: -392.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.912991 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -117.702 Base-Backbone interact. energy: -1.330 local terms energy: -164.422511 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -19.137 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -343.263725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480471 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.183 local terms energy: -139.960644 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -24.602 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -703.757979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.757979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.020141 (E_RNA) where: Base-Base interactions energy: -476.065 where: short stacking energy: -222.957 Base-Backbone interact. energy: -1.104 local terms energy: -226.851055 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -57.169 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -690.444970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.444970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.572603 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -206.314 Base-Backbone interact. energy: -1.348 local terms energy: -230.275041 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -55.558 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -608.208313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.297711 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -171.218 Base-Backbone interact. energy: 4.355 local terms energy: -194.678219 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -44.309 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -569.984082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275671 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -184.505 Base-Backbone interact. energy: -0.031 local terms energy: -202.858851 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -54.314 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -550.412986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051587 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.132 local terms energy: -186.755105 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 9.639 (S_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: 193 Temperature: 1.150000 Total energy: -476.283876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.283876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565183 (E_RNA) where: Base-Base interactions energy: -306.934 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.641 local terms energy: -168.990116 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -29.288 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -471.744726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845419 (E_RNA) where: Base-Base interactions energy: -287.913 where: short stacking energy: -146.693 Base-Backbone interact. energy: 0.588 local terms energy: -184.520262 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -36.366 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -404.935297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.935297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.731774 (E_RNA) where: Base-Base interactions energy: -251.812 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.750 local terms energy: -153.170357 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.796 (S_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: 193 Temperature: 1.300000 Total energy: -373.487188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.487188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.650613 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -100.169 Base-Backbone interact. energy: -1.917 local terms energy: -148.511767 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -20.426 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -349.849042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.849042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.610252 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.570 local terms energy: -143.419554 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.761 (S_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: 194 Temperature: 0.900000 Total energy: -709.995623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.995623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.112098 (E_RNA) where: Base-Base interactions energy: -488.279 where: short stacking energy: -210.148 Base-Backbone interact. energy: -0.683 local terms energy: -221.149279 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -50.705 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -686.292136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.867737 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -208.298 Base-Backbone interact. energy: -0.889 local terms energy: -224.386982 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -63.792 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -617.659901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.659901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.942264 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -191.802 Base-Backbone interact. energy: -2.052 local terms energy: -204.291956 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -52.389 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: 194 Temperature: 1.050000 Total energy: -554.040166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113181 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.981 local terms energy: -189.399897 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -513.187043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393987 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.814 local terms energy: -195.382232 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -541.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303653 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -167.164 Base-Backbone interact. energy: -1.501 local terms energy: -181.642425 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 8.188 (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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -463.703822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298129 (E_RNA) where: Base-Base interactions energy: -273.501 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.449 local terms energy: -190.348127 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -42.772 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -392.802728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.264153 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -101.437 Base-Backbone interact. energy: 1.749 local terms energy: -140.163378 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -20.959 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -348.644515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.871611 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.708 local terms energy: -140.826448 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -11.330 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -338.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.635691 (E_RNA) where: Base-Base interactions energy: -205.203 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.229 local terms energy: -136.203309 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 3.543 (S_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: 195 Temperature: 0.900000 Total energy: -716.429679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.429679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539217 (E_RNA) where: Base-Base interactions energy: -504.916 where: short stacking energy: -219.837 Base-Backbone interact. energy: -2.180 local terms energy: -209.443891 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -57.037 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -649.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903090 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -178.547 Base-Backbone interact. energy: -2.464 local terms energy: -205.366899 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -42.725 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: 195 Temperature: 1.000000 Total energy: -666.783838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.783838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.872323 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -191.174 Base-Backbone interact. energy: -1.186 local terms energy: -217.537815 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -53.264 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: 195 Temperature: 1.050000 Total energy: -589.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276635 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -195.553 Base-Backbone interact. energy: -1.011 local terms energy: -202.288766 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -56.601 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -522.516344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.883429 (E_RNA) where: Base-Base interactions energy: -315.562 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.618 local terms energy: -206.702912 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -46.490 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -493.421351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512901 (E_RNA) where: Base-Base interactions energy: -313.916 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.712 local terms energy: -178.885274 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -37.622 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: 195 Temperature: 1.200000 Total energy: -531.319768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699252 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.392 local terms energy: -198.609996 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 9.379 (S_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: 195 Temperature: 1.250000 Total energy: -378.807106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.064593 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.718 local terms energy: -151.861928 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -17.021 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -357.437893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.619789 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.945 local terms energy: -147.179701 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -14.829 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -348.059829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.059829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.832443 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.243 local terms energy: -139.883176 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -8.983 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -713.244667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.244667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.586692 (E_RNA) where: Base-Base interactions energy: -486.372 where: short stacking energy: -217.096 Base-Backbone interact. energy: -0.350 local terms energy: -226.864671 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -60.163 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -662.715020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.715020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.715020 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -192.642 Base-Backbone interact. energy: 0.116 local terms energy: -223.731312 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -664.492723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.908541 (E_RNA) where: Base-Base interactions energy: -446.557 where: short stacking energy: -186.963 Base-Backbone interact. energy: 0.108 local terms energy: -218.459243 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -54.943 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -546.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019034 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.726 local terms energy: -204.939821 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -44.932 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -509.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019321 (E_RNA) where: Base-Base interactions energy: -316.290 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.899 local terms energy: -192.829988 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -489.956533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235508 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.489 local terms energy: -175.834281 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -42.896 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: 196 Temperature: 1.200000 Total energy: -533.355491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583091 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -146.537 Base-Backbone interact. energy: -2.078 local terms energy: -208.126557 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 10.228 (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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -396.619216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.619216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.674936 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -122.773 Base-Backbone interact. energy: 1.508 local terms energy: -148.476893 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -17.288 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -372.890752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.890752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.252250 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -110.071 Base-Backbone interact. energy: 0.002 local terms energy: -138.023201 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -15.250 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -357.696762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047375 (E_RNA) where: Base-Base interactions energy: -223.290 where: short stacking energy: -100.676 Base-Backbone interact. energy: 0.766 local terms energy: -135.524254 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -20.547 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -722.199820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.199820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.429891 (E_RNA) where: Base-Base interactions energy: -490.143 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.969 local terms energy: -231.317217 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -57.388 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -654.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.930168 (E_RNA) where: Base-Base interactions energy: -452.857 where: short stacking energy: -196.728 Base-Backbone interact. energy: -1.731 local terms energy: -200.342561 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -669.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.974941 (E_RNA) where: Base-Base interactions energy: -465.009 where: short stacking energy: -212.262 Base-Backbone interact. energy: -2.085 local terms energy: -202.880645 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -55.362 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -551.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719822 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -170.691 Base-Backbone interact. energy: -1.307 local terms energy: -196.752140 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -44.322 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -521.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194967 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.056 local terms energy: -187.074653 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -41.766 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -522.338581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876944 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.533 local terms energy: -186.940161 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 10.538 (S_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: 197 Temperature: 1.200000 Total energy: -461.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.005826 (E_RNA) where: Base-Base interactions energy: -288.184 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.887 local terms energy: -172.935374 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -33.749 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: 197 Temperature: 1.250000 Total energy: -404.858702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.180590 (E_RNA) where: Base-Base interactions energy: -232.322 where: short stacking energy: -107.016 Base-Backbone interact. energy: 0.941 local terms energy: -173.799738 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.238 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -342.015144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250084 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -95.181 Base-Backbone interact. energy: -1.021 local terms energy: -140.116006 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -7.403 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -345.441892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.125803 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -109.119 Base-Backbone interact. energy: 1.178 local terms energy: -132.301447 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.684 (S_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: 198 Temperature: 0.900000 Total energy: -708.697926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.697926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.745747 (E_RNA) where: Base-Base interactions energy: -490.818 where: short stacking energy: -220.104 Base-Backbone interact. energy: 0.599 local terms energy: -218.526949 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -59.074 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: 198 Temperature: 0.950000 Total energy: -675.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.106257 (E_RNA) where: Base-Base interactions energy: -457.124 where: short stacking energy: -202.890 Base-Backbone interact. energy: -1.707 local terms energy: -216.275304 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -676.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.889216 (E_RNA) where: Base-Base interactions energy: -471.231 where: short stacking energy: -208.187 Base-Backbone interact. energy: -1.665 local terms energy: -203.992596 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -55.532 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -533.132898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.340349 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -160.625 Base-Backbone interact. energy: -1.461 local terms energy: -205.113203 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -42.019 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.595624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743458 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -174.430 Base-Backbone interact. energy: -1.096 local terms energy: -209.548347 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 8.148 (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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -511.202039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.202039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351876 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -170.273 Base-Backbone interact. energy: 0.262 local terms energy: -182.463624 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.989 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: 198 Temperature: 1.200000 Total energy: -472.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.805272 (E_RNA) where: Base-Base interactions energy: -289.795 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.361 local terms energy: -182.649917 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -38.053 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -435.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907166 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.817 local terms energy: -171.138969 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -33.646 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -376.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437499 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -113.968 Base-Backbone interact. energy: 0.151 local terms energy: -139.385379 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.702 (S_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: 198 Temperature: 1.350000 Total energy: -351.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.062551 (E_RNA) where: Base-Base interactions energy: -209.309 where: short stacking energy: -108.469 Base-Backbone interact. energy: -1.019 local terms energy: -141.734478 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.894 (S_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: 199 Temperature: 0.900000 Total energy: -711.834530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.834530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.918698 (E_RNA) where: Base-Base interactions energy: -487.129 where: short stacking energy: -215.870 Base-Backbone interact. energy: -0.320 local terms energy: -224.469635 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -54.860 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -680.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.029784 (E_RNA) where: Base-Base interactions energy: -464.409 where: short stacking energy: -201.530 Base-Backbone interact. energy: -2.429 local terms energy: -214.191617 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -59.606 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -644.839537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.839537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046081 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -195.277 Base-Backbone interact. energy: -3.177 local terms energy: -181.062397 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -49.266 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -610.386680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809069 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -194.316 Base-Backbone interact. energy: -0.586 local terms energy: -209.928078 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 7.422 (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: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -537.244419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624487 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -172.889 Base-Backbone interact. energy: -1.415 local terms energy: -199.576802 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -48.334 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -486.315840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.315840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346776 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -154.015 Base-Backbone interact. energy: 3.781 local terms energy: -183.431532 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -40.378 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -434.317230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.317230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.586328 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.787 local terms energy: -162.352044 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -416.789297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.789297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.178749 (E_RNA) where: Base-Base interactions energy: -236.366 where: short stacking energy: -113.519 Base-Backbone interact. energy: -1.548 local terms energy: -179.265125 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -29.839 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -384.140838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740798 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -123.984 Base-Backbone interact. energy: -1.572 local terms energy: -157.691343 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -31.576 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -368.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.028521 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.411 local terms energy: -143.721433 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -19.027 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -721.531083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.531083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.606563 (E_RNA) where: Base-Base interactions energy: -495.582 where: short stacking energy: -218.436 Base-Backbone interact. energy: -0.967 local terms energy: -225.057646 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -662.466705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.466705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.523415 (E_RNA) where: Base-Base interactions energy: -451.964 where: short stacking energy: -199.798 Base-Backbone interact. energy: -1.476 local terms energy: -209.084094 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -631.213883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.261053 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -195.389 Base-Backbone interact. energy: -1.207 local terms energy: -206.619781 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -47.868 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.058993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963888 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -172.496 Base-Backbone interact. energy: -1.776 local terms energy: -208.189257 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 8.905 (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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -548.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.731603 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -167.196 Base-Backbone interact. energy: -1.492 local terms energy: -182.520964 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.119 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: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -492.582493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825893 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -156.981 Base-Backbone interact. energy: 0.363 local terms energy: -178.297976 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -42.379 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -447.539137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.539137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.663217 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.796 local terms energy: -178.460303 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -34.513 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -426.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.828030 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -114.285 Base-Backbone interact. energy: 2.383 local terms energy: -169.023023 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -377.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.372551 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -123.807 Base-Backbone interact. energy: 1.527 local terms energy: -119.649748 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -19.846 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -355.747817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758014 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -97.902 Base-Backbone interact. energy: 2.258 local terms energy: -147.875830 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -713.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.167575 (E_RNA) where: Base-Base interactions energy: -492.500 where: short stacking energy: -221.190 Base-Backbone interact. energy: -1.331 local terms energy: -219.336487 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -668.732754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.732754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.341822 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -209.534 Base-Backbone interact. energy: 1.591 local terms energy: -223.273199 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -56.118 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -634.846983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.846983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853757 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -190.828 Base-Backbone interact. energy: 3.275 local terms energy: -208.923628 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -50.103 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -538.105370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595389 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -167.466 Base-Backbone interact. energy: -2.470 local terms energy: -203.013563 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.399 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020738 (E_RNA) where: Base-Base interactions energy: -380.209 where: short stacking energy: -177.723 Base-Backbone interact. energy: 0.585 local terms energy: -213.397122 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 10.262 (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: 201 Temperature: 1.150000 Total energy: -485.393166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.393166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527596 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.067 local terms energy: -185.640673 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -33.965 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -438.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.170209 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -130.344 Base-Backbone interact. energy: -2.418 local terms energy: -158.949971 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -27.617 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -390.052082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.052082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140933 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -109.417 Base-Backbone interact. energy: -1.614 local terms energy: -149.973216 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -15.530 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: 201 Temperature: 1.300000 Total energy: -386.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514034 (E_RNA) where: Base-Base interactions energy: -228.647 where: short stacking energy: -100.211 Base-Backbone interact. energy: 1.077 local terms energy: -159.943973 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 1.222 (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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -361.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.132124 (E_RNA) where: Base-Base interactions energy: -203.293 where: short stacking energy: -98.537 Base-Backbone interact. energy: 0.690 local terms energy: -159.529257 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -24.159 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -704.362565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.362565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.661442 (E_RNA) where: Base-Base interactions energy: -475.095 where: short stacking energy: -213.641 Base-Backbone interact. energy: -1.243 local terms energy: -228.323723 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -60.705 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -681.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.265702 (E_RNA) where: Base-Base interactions energy: -470.846 where: short stacking energy: -211.646 Base-Backbone interact. energy: -0.929 local terms energy: -210.491043 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.573 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -628.941927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.941927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.386654 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -192.140 Base-Backbone interact. energy: -0.270 local terms energy: -192.575336 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.296 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: 202 Temperature: 1.050000 Total energy: -534.278133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414967 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -168.127 Base-Backbone interact. energy: -1.516 local terms energy: -202.964607 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -567.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931244 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.460 local terms energy: -202.308972 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 7.648 (S_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: -492.558826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.558826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751110 (E_RNA) where: Base-Base interactions energy: -305.116 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.778 local terms energy: -186.857410 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -388.339942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.339942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.556170 (E_RNA) where: Base-Base interactions energy: -226.769 where: short stacking energy: -118.880 Base-Backbone interact. energy: 1.628 local terms energy: -163.414771 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -446.065007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.065007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.175916 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -121.677 Base-Backbone interact. energy: 0.491 local terms energy: -178.654789 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -24.731 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -361.441014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.441014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.766607 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -88.224 Base-Backbone interact. energy: -1.042 local terms energy: -136.856979 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -21.287 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -333.935794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.935794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385367 (E_RNA) where: Base-Base interactions energy: -203.213 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.476 local terms energy: -130.696088 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -14.087 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -687.336422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.336422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579039 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -213.102 Base-Backbone interact. energy: -1.357 local terms energy: -230.848187 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -63.387 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -673.709741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.709741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.717538 (E_RNA) where: Base-Base interactions energy: -465.193 where: short stacking energy: -203.067 Base-Backbone interact. energy: -0.856 local terms energy: -207.668221 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -52.835 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -626.256551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.256551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.323664 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.592 local terms energy: -199.877602 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -45.952 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: 203 Temperature: 1.050000 Total energy: -576.266652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914278 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -160.356 Base-Backbone interact. energy: 0.054 local terms energy: -206.265316 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 6.648 (S_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: 203 Temperature: 1.100000 Total energy: -505.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731074 (E_RNA) where: Base-Base interactions energy: -329.351 where: short stacking energy: -153.041 Base-Backbone interact. energy: -1.036 local terms energy: -175.343930 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -38.230 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -504.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758717 (E_RNA) where: Base-Base interactions energy: -322.611 where: short stacking energy: -151.653 Base-Backbone interact. energy: -1.549 local terms energy: -180.598520 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -35.025 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: 203 Temperature: 1.200000 Total energy: -415.435885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.435885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.125539 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.628 local terms energy: -154.463700 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.690 (S_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: 203 Temperature: 1.250000 Total energy: -438.350699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.350699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423709 (E_RNA) where: Base-Base interactions energy: -276.176 where: short stacking energy: -118.336 Base-Backbone interact. energy: -1.018 local terms energy: -162.229489 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -366.248176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.248176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.348324 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -105.576 Base-Backbone interact. energy: 1.923 local terms energy: -145.234959 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -352.007119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.047181 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -89.972 Base-Backbone interact. energy: 0.055 local terms energy: -146.480912 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -685.530881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.530881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.710104 (E_RNA) where: Base-Base interactions energy: -463.954 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.030 local terms energy: -221.726124 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -62.573 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -682.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.936975 (E_RNA) where: Base-Base interactions energy: -467.754 where: short stacking energy: -204.121 Base-Backbone interact. energy: -0.443 local terms energy: -214.740321 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -54.094 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -628.317126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.317126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.663046 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -185.067 Base-Backbone interact. energy: -1.747 local terms energy: -206.646253 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -46.248 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -580.593317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415832 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -195.608 Base-Backbone interact. energy: -0.251 local terms energy: -201.431200 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 7.823 (S_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: 204 Temperature: 1.100000 Total energy: -500.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269776 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -149.914 Base-Backbone interact. energy: 0.359 local terms energy: -197.775240 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.634 (S_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: 204 Temperature: 1.150000 Total energy: -486.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.763259 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.863 local terms energy: -162.281428 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -35.617 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -483.651364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.651364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.458177 (E_RNA) where: Base-Base interactions energy: -314.648 where: short stacking energy: -144.024 Base-Backbone interact. energy: 0.954 local terms energy: -170.763494 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.807 (S_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: 204 Temperature: 1.250000 Total energy: -402.272711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655149 (E_RNA) where: Base-Base interactions energy: -237.281 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.070 local terms energy: -164.303395 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -27.747 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -418.780234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.565976 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -129.439 Base-Backbone interact. energy: -1.670 local terms energy: -147.886376 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -365.561146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.561146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.821458 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -91.563 Base-Backbone interact. energy: -1.218 local terms energy: -150.679748 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -18.485 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -687.121073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.605375 (E_RNA) where: Base-Base interactions energy: -459.197 where: short stacking energy: -214.070 Base-Backbone interact. energy: -0.573 local terms energy: -227.834817 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -58.656 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -687.080125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.080125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.183324 (E_RNA) where: Base-Base interactions energy: -466.088 where: short stacking energy: -207.777 Base-Backbone interact. energy: -2.290 local terms energy: -218.805505 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -50.385 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -619.407625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.407625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665999 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.665 local terms energy: -198.786865 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.924 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -609.672521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695834 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -189.772 Base-Backbone interact. energy: 0.259 local terms energy: -215.441181 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 10.023 (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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -499.825517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.825517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.922646 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.080 local terms energy: -184.892018 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -34.208 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -504.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445692 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -152.780 Base-Backbone interact. energy: 0.291 local terms energy: -169.053352 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -31.410 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -461.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.584461 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -137.309 Base-Backbone interact. energy: -1.176 local terms energy: -162.482688 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -412.382575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.382575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.089090 (E_RNA) where: Base-Base interactions energy: -249.330 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.738 local terms energy: -163.021618 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.707 (S_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: 205 Temperature: 1.300000 Total energy: -373.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460059 (E_RNA) where: Base-Base interactions energy: -217.566 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.899 local terms energy: -154.995499 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -20.904 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -348.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.762670 (E_RNA) where: Base-Base interactions energy: -212.845 where: short stacking energy: -97.293 Base-Backbone interact. energy: 2.399 local terms energy: -138.316647 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -685.277455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607745 (E_RNA) where: Base-Base interactions energy: -461.458 where: short stacking energy: -204.687 Base-Backbone interact. energy: -1.181 local terms energy: -222.968809 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -52.494 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -673.290960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.290960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.383749 (E_RNA) where: Base-Base interactions energy: -455.602 where: short stacking energy: -193.172 Base-Backbone interact. energy: -1.485 local terms energy: -216.296718 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -624.601154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.601154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727577 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -191.484 Base-Backbone interact. energy: 0.552 local terms energy: -178.083162 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -41.643 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -603.617033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367395 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -186.175 Base-Backbone interact. energy: 0.270 local terms energy: -220.191009 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 8.750 (S_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: 206 Temperature: 1.100000 Total energy: -529.602823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745280 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -157.177 Base-Backbone interact. energy: -2.567 local terms energy: -185.333767 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -39.617 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -476.153940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.153940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153940 (E_RNA) where: Base-Base interactions energy: -296.336 where: short stacking energy: -143.123 Base-Backbone interact. energy: -1.176 local terms energy: -178.641908 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -446.390399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.390399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.452526 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -122.024 Base-Backbone interact. energy: -2.455 local terms energy: -157.436990 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -24.729 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -450.451790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.451790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.668409 (E_RNA) where: Base-Base interactions energy: -287.850 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.792 local terms energy: -162.026404 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -35.935 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -354.751364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.908354 (E_RNA) where: Base-Base interactions energy: -218.925 where: short stacking energy: -90.459 Base-Backbone interact. energy: -3.065 local terms energy: -132.918229 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -7.311 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -377.651133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349322 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.892 local terms energy: -126.833904 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -16.655 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -690.946644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.050574 (E_RNA) where: Base-Base interactions energy: -456.121 where: short stacking energy: -205.043 Base-Backbone interact. energy: -1.795 local terms energy: -233.134145 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -55.116 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -695.690731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.690731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.119490 (E_RNA) where: Base-Base interactions energy: -472.518 where: short stacking energy: -220.738 Base-Backbone interact. energy: -0.318 local terms energy: -223.283432 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -62.672 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -643.865479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.980662 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -182.123 Base-Backbone interact. energy: -1.838 local terms energy: -210.607099 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -53.824 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -608.521449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.521449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784739 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -193.561 Base-Backbone interact. energy: -1.534 local terms energy: -213.592022 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 8.263 (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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -539.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302825 (E_RNA) where: Base-Base interactions energy: -342.213 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.627 local terms energy: -197.462870 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -50.277 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: 207 Temperature: 1.150000 Total energy: -470.778546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.778546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841385 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -142.326 Base-Backbone interact. energy: 1.223 local terms energy: -167.458323 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -423.589640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.589640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.031605 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.999 local terms energy: -164.009910 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -34.272 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -429.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334662 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.759 local terms energy: -164.845110 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -25.398 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -392.097158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359213 (E_RNA) where: Base-Base interactions energy: -234.609 where: short stacking energy: -121.033 Base-Backbone interact. energy: -1.158 local terms energy: -156.591423 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -21.013 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: 207 Temperature: 1.350000 Total energy: -373.550031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.550031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.592694 (E_RNA) where: Base-Base interactions energy: -241.919 where: short stacking energy: -109.104 Base-Backbone interact. energy: -2.227 local terms energy: -129.447474 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -12.542 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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -694.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.423541 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -210.623 Base-Backbone interact. energy: -0.680 local terms energy: -222.276486 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -57.245 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -697.274506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.274506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.785052 (E_RNA) where: Base-Base interactions energy: -480.078 where: short stacking energy: -224.235 Base-Backbone interact. energy: -1.319 local terms energy: -216.387327 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -56.032 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -637.731304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.731304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.731304 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -183.441 Base-Backbone interact. energy: -2.051 local terms energy: -199.140703 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -599.363638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.273432 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.734 local terms energy: -230.108400 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 13.910 (S_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: 208 Temperature: 1.100000 Total energy: -522.875523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.015643 (E_RNA) where: Base-Base interactions energy: -340.919 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.892 local terms energy: -181.205130 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -46.015 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -474.057135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.158900 (E_RNA) where: Base-Base interactions energy: -302.713 where: short stacking energy: -141.045 Base-Backbone interact. energy: -1.111 local terms energy: -170.335343 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -28.143 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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -426.949186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.949186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.434814 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -113.301 Base-Backbone interact. energy: 0.680 local terms energy: -166.214143 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -24.036 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -428.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810811 (E_RNA) where: Base-Base interactions energy: -265.991 where: short stacking energy: -124.505 Base-Backbone interact. energy: -1.327 local terms energy: -161.491876 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -25.916 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -362.732674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.732674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.777262 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.937 local terms energy: -136.398637 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.816 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -364.317190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577669 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -107.861 Base-Backbone interact. energy: 1.900 local terms energy: -148.196978 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -15.172 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -692.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.544949 (E_RNA) where: Base-Base interactions energy: -471.655 where: short stacking energy: -218.156 Base-Backbone interact. energy: 4.771 local terms energy: -225.660809 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -58.363 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -671.546064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.546064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.888167 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -203.308 Base-Backbone interact. energy: 1.851 local terms energy: -213.447050 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -54.477 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -624.135739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.135739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.352489 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -181.756 Base-Backbone interact. energy: -1.653 local terms energy: -197.620821 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -44.448 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -558.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738556 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -175.064 Base-Backbone interact. energy: 1.425 local terms energy: -191.061631 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 8.597 (S_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: 209 Temperature: 1.100000 Total energy: -499.792323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.163699 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -152.317 Base-Backbone interact. energy: -1.487 local terms energy: -177.013050 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -35.351 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -448.827954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941778 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.546 local terms energy: -178.384989 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -30.497 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -454.051049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.076991 (E_RNA) where: Base-Base interactions energy: -296.232 where: short stacking energy: -129.629 Base-Backbone interact. energy: -1.757 local terms energy: -156.088287 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -26.325 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -375.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360527 (E_RNA) where: Base-Base interactions energy: -220.972 where: short stacking energy: -113.928 Base-Backbone interact. energy: 1.560 local terms energy: -155.948783 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -15.878 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -343.060232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.060232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.012889 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -90.187 Base-Backbone interact. energy: 6.362 local terms energy: -146.498739 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.953 (S_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: 209 Temperature: 1.350000 Total energy: -354.911221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.100804 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -91.022 Base-Backbone interact. energy: -3.310 local terms energy: -137.337618 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 2.190 (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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -688.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.815597 (E_RNA) where: Base-Base interactions energy: -472.989 where: short stacking energy: -210.994 Base-Backbone interact. energy: -0.795 local terms energy: -215.031751 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -58.773 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: 210 Temperature: 0.950000 Total energy: -671.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.717658 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.602 local terms energy: -220.800959 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -54.796 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -632.126256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.126256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184915 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -198.368 Base-Backbone interact. energy: -1.225 local terms energy: -203.417561 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -47.379 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -603.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970763 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -191.991 Base-Backbone interact. energy: -0.496 local terms energy: -205.141617 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 7.546 (S_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: 210 Temperature: 1.100000 Total energy: -503.574281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802559 (E_RNA) where: Base-Base interactions energy: -315.740 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.375 local terms energy: -187.686947 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -39.564 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -459.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762830 (E_RNA) where: Base-Base interactions energy: -271.847 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.686 local terms energy: -187.229536 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -39.258 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -455.707166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820415 (E_RNA) where: Base-Base interactions energy: -288.324 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.730 local terms energy: -166.765911 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -27.222 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: 210 Temperature: 1.250000 Total energy: -373.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.972529 (E_RNA) where: Base-Base interactions energy: -228.293 where: short stacking energy: -118.463 Base-Backbone interact. energy: -1.302 local terms energy: -144.377277 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -15.302 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -348.496765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.866267 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -96.232 Base-Backbone interact. energy: 0.342 local terms energy: -124.233360 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -13.949 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -327.961569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.961569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.781154 (E_RNA) where: Base-Base interactions energy: -176.716 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.058 local terms energy: -153.007694 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 1.820 (S_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: 211 Temperature: 0.900000 Total energy: -684.577510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.577510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.767924 (E_RNA) where: Base-Base interactions energy: -462.531 where: short stacking energy: -221.765 Base-Backbone interact. energy: 0.435 local terms energy: -222.671848 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -58.633 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: 211 Temperature: 0.950000 Total energy: -689.720256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.720256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.804717 (E_RNA) where: Base-Base interactions energy: -469.532 where: short stacking energy: -217.938 Base-Backbone interact. energy: -1.776 local terms energy: -218.496628 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -60.155 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -626.097540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.097540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.157579 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -174.407 Base-Backbone interact. energy: -1.485 local terms energy: -194.912949 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -39.447 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -615.163446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.475565 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -202.176 Base-Backbone interact. energy: -0.656 local terms energy: -219.403908 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 8.312 (S_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: 211 Temperature: 1.100000 Total energy: -488.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623503 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.708 local terms energy: -175.459929 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -30.758 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -473.454145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.454145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867270 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.434 local terms energy: -176.804956 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -33.274 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -453.937219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.937219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.252278 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -134.399 Base-Backbone interact. energy: -1.299 local terms energy: -185.444088 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -33.913 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -398.229282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.229282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.810761 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -121.641 Base-Backbone interact. energy: 0.985 local terms energy: -161.678692 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -29.344 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -364.322815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680994 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.063 local terms energy: -142.135247 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -16.871 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -341.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895900 (E_RNA) where: Base-Base interactions energy: -195.092 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.740 local terms energy: -146.063791 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -694.096492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.096492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.185050 (E_RNA) where: Base-Base interactions energy: -479.550 where: short stacking energy: -215.368 Base-Backbone interact. energy: -0.680 local terms energy: -213.954920 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -53.856 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -689.417409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.417409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.486273 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -200.304 Base-Backbone interact. energy: -1.456 local terms energy: -216.313878 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -55.201 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -625.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.411864 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -194.693 Base-Backbone interact. energy: -0.528 local terms energy: -228.633368 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: 8.373 (S_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: 212 Temperature: 1.050000 Total energy: -596.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525984 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -172.569 Base-Backbone interact. energy: -1.395 local terms energy: -189.021019 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -40.810 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: 212 Temperature: 1.100000 Total energy: -482.926514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304204 (E_RNA) where: Base-Base interactions energy: -322.396 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.899 local terms energy: -160.009502 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -29.849 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -487.975756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.975756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.071681 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -143.063 Base-Backbone interact. energy: -2.009 local terms energy: -185.213879 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -40.956 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: 212 Temperature: 1.200000 Total energy: -445.079837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.216532 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.984 local terms energy: -169.476911 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -22.743 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: -394.731353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.731353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841450 (E_RNA) where: Base-Base interactions energy: -244.285 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.086 local terms energy: -150.470560 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -19.282 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -357.450288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.637394 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -103.626 Base-Backbone interact. energy: 0.987 local terms energy: -143.826678 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -16.662 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -366.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872179 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.289 local terms energy: -165.727569 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.608 (S_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: 213 Temperature: 0.900000 Total energy: -703.590226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.662977 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -205.075 Base-Backbone interact. energy: -0.991 local terms energy: -221.214458 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -57.126 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -696.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597436 (E_RNA) where: Base-Base interactions energy: -479.290 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.923 local terms energy: -216.384276 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -54.750 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -619.367683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.367683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.138258 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -208.327 Base-Backbone interact. energy: 3.943 local terms energy: -216.125746 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 11.771 (S_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: 213 Temperature: 1.050000 Total energy: -624.092371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.092371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282647 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -194.802 Base-Backbone interact. energy: -1.797 local terms energy: -199.754439 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -55.045 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -474.597046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.597046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864661 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -133.348 Base-Backbone interact. energy: -1.493 local terms energy: -186.295855 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -33.792 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -472.864466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.864466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902773 (E_RNA) where: Base-Base interactions energy: -297.024 where: short stacking energy: -141.688 Base-Backbone interact. energy: -1.385 local terms energy: -174.493486 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -441.857911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.341121 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.196 local terms energy: -183.052454 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -32.079 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -382.378365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.378365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.035125 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.763 local terms energy: -154.324573 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -14.431 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -369.228680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.228680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.275283 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.714 local terms energy: -149.474389 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -16.490 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -362.991393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021074 (E_RNA) where: Base-Base interactions energy: -226.162 where: short stacking energy: -102.724 Base-Backbone interact. energy: -1.663 local terms energy: -135.196566 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -712.504015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.504015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.623465 (E_RNA) where: Base-Base interactions energy: -488.621 where: short stacking energy: -199.161 Base-Backbone interact. energy: -2.416 local terms energy: -221.585722 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -54.131 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -687.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.675086 (E_RNA) where: Base-Base interactions energy: -468.122 where: short stacking energy: -207.147 Base-Backbone interact. energy: 2.371 local terms energy: -221.924505 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -57.417 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -609.084373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.459078 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -184.028 Base-Backbone interact. energy: 0.464 local terms energy: -201.549872 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 9.375 (S_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: 214 Temperature: 1.050000 Total energy: -577.131720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298064 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -185.164 Base-Backbone interact. energy: -1.418 local terms energy: -181.185951 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -42.239 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -486.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513904 (E_RNA) where: Base-Base interactions energy: -295.751 where: short stacking energy: -146.106 Base-Backbone interact. energy: -2.311 local terms energy: -188.451591 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -33.039 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: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -482.066501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.423975 (E_RNA) where: Base-Base interactions energy: -301.371 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.807 local terms energy: -180.245611 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -27.418 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -418.941429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.959071 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -127.180 Base-Backbone interact. energy: 1.380 local terms energy: -153.309250 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -396.017429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.265532 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.221 local terms energy: -167.522327 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -11.802 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -366.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076548 (E_RNA) where: Base-Base interactions energy: -216.700 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.772 local terms energy: -150.604841 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 1.150 (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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -356.967536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.085313 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.158 local terms energy: -131.433400 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -10.440 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -722.068081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.068081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.935794 (E_RNA) where: Base-Base interactions energy: -494.299 where: short stacking energy: -206.911 Base-Backbone interact. energy: -1.046 local terms energy: -227.590444 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.868 (S_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: 215 Temperature: 0.950000 Total energy: -665.627503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.627503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.813982 (E_RNA) where: Base-Base interactions energy: -446.365 where: short stacking energy: -196.686 Base-Backbone interact. energy: -0.554 local terms energy: -218.895454 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -52.043 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -617.405599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.405599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.767963 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -189.971 Base-Backbone interact. energy: -1.479 local terms energy: -226.119727 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 8.362 (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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -586.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336730 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.056 local terms energy: -196.204603 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -46.049 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -509.624619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732269 (E_RNA) where: Base-Base interactions energy: -308.929 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.957 local terms energy: -199.846285 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -37.462 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -489.844087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924295 (E_RNA) where: Base-Base interactions energy: -309.527 where: short stacking energy: -146.666 Base-Backbone interact. energy: -1.450 local terms energy: -178.946970 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -454.586401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.586401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593726 (E_RNA) where: Base-Base interactions energy: -283.811 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.356 local terms energy: -171.426703 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -386.833203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.833203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263464 (E_RNA) where: Base-Base interactions energy: -223.029 where: short stacking energy: -111.236 Base-Backbone interact. energy: -2.448 local terms energy: -161.786099 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -19.351 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -365.334709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805695 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -94.732 Base-Backbone interact. energy: 0.453 local terms energy: -150.470682 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -14.109 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -350.286847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.286847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968416 (E_RNA) where: Base-Base interactions energy: -230.399 where: short stacking energy: -101.723 Base-Backbone interact. energy: -1.581 local terms energy: -118.988475 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.682 (S_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: 216 Temperature: 0.900000 Total energy: -702.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.096503 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -210.750 Base-Backbone interact. energy: -1.289 local terms energy: -226.837823 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -56.636 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -656.559829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.559829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.815307 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.993 local terms energy: -221.021984 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -55.674 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -611.274250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.304682 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -182.857 Base-Backbone interact. energy: -2.132 local terms energy: -196.874318 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -616.572711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.720069 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -193.841 Base-Backbone interact. energy: -0.330 local terms energy: -215.036440 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 11.147 (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: 216 Temperature: 1.100000 Total energy: -506.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704215 (E_RNA) where: Base-Base interactions energy: -322.964 where: short stacking energy: -173.648 Base-Backbone interact. energy: -1.974 local terms energy: -181.766220 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.354 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -501.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674190 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -168.850 Base-Backbone interact. energy: -1.594 local terms energy: -183.424436 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -444.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361929 (E_RNA) where: Base-Base interactions energy: -285.261 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.954 local terms energy: -158.146759 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -31.121 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -362.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.428745 (E_RNA) where: Base-Base interactions energy: -198.894 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.805 local terms energy: -162.729696 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -23.835 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -370.568005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.937411 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -110.400 Base-Backbone interact. energy: 0.732 local terms energy: -129.789152 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -13.852 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -345.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.459748 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -97.637 Base-Backbone interact. energy: 0.783 local terms energy: -144.335456 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -12.836 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -714.524067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.711563 (E_RNA) where: Base-Base interactions energy: -487.596 where: short stacking energy: -205.573 Base-Backbone interact. energy: -1.475 local terms energy: -225.639695 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -54.760 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: 217 Temperature: 0.950000 Total energy: -672.559395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.559395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.014540 (E_RNA) where: Base-Base interactions energy: -457.470 where: short stacking energy: -203.354 Base-Backbone interact. energy: -2.850 local terms energy: -212.693743 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -56.020 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -616.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.296864 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -169.069 Base-Backbone interact. energy: 0.267 local terms energy: -208.385402 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.558446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.455292 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -175.578 Base-Backbone interact. energy: -1.365 local terms energy: -192.265489 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 8.897 (S_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: 217 Temperature: 1.100000 Total energy: -519.929570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709073 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.545 local terms energy: -188.731128 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.780 (S_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: 217 Temperature: 1.150000 Total energy: -473.611742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845448 (E_RNA) where: Base-Base interactions energy: -289.035 where: short stacking energy: -126.767 Base-Backbone interact. energy: -2.032 local terms energy: -182.778820 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -38.621 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -464.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730117 (E_RNA) where: Base-Base interactions energy: -288.160 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.179 local terms energy: -176.390628 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -35.251 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -352.793775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612377 (E_RNA) where: Base-Base interactions energy: -202.001 where: short stacking energy: -96.116 Base-Backbone interact. energy: -1.400 local terms energy: -150.211707 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.819 (S_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: 217 Temperature: 1.300000 Total energy: -355.771490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.771490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129683 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -105.119 Base-Backbone interact. energy: 0.695 local terms energy: -139.700838 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -23.109 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -334.153019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.153019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589538 (E_RNA) where: Base-Base interactions energy: -181.918 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.857 local terms energy: -151.814225 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -17.859 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -725.813684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.813684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.813752 (E_RNA) where: Base-Base interactions energy: -500.508 where: short stacking energy: -214.660 Base-Backbone interact. energy: -2.832 local terms energy: -222.472825 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -682.029789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.029789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.319079 (E_RNA) where: Base-Base interactions energy: -462.763 where: short stacking energy: -212.862 Base-Backbone interact. energy: 0.419 local terms energy: -219.975334 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -57.022 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -618.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.320467 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -177.978 Base-Backbone interact. energy: -1.867 local terms energy: -188.645568 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -43.527 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.157467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991630 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -172.678 Base-Backbone interact. energy: -1.294 local terms energy: -209.265818 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 7.834 (S_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: 218 Temperature: 1.100000 Total energy: -496.984719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.984719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067894 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -154.125 Base-Backbone interact. energy: 0.938 local terms energy: -185.874865 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -40.732 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -503.352996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.352996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441225 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.260 local terms energy: -184.316926 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -39.294 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -450.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.378816 (E_RNA) where: Base-Base interactions energy: -279.645 where: short stacking energy: -125.915 Base-Backbone interact. energy: -1.287 local terms energy: -169.446597 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -27.668 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -362.215080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.215080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360149 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -106.308 Base-Backbone interact. energy: 4.715 local terms energy: -143.094448 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -12.739 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: 218 Temperature: 1.300000 Total energy: -381.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381457 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -107.416 Base-Backbone interact. energy: -1.205 local terms energy: -162.180103 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -26.184 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -350.258989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.258989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.523720 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -92.665 Base-Backbone interact. energy: -1.029 local terms energy: -147.316934 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -13.111 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -706.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.781133 (E_RNA) where: Base-Base interactions energy: -494.659 where: short stacking energy: -220.498 Base-Backbone interact. energy: -0.724 local terms energy: -211.398021 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 0.950000 Total energy: -682.253881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.253881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.371463 (E_RNA) where: Base-Base interactions energy: -460.442 where: short stacking energy: -202.154 Base-Backbone interact. energy: -1.454 local terms energy: -220.474928 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -59.003 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -622.662870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.662870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.976552 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -189.066 Base-Backbone interact. energy: 1.415 local terms energy: -196.958617 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -49.782 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -549.180575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329266 (E_RNA) where: Base-Base interactions energy: -356.470 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.149 local terms energy: -200.710356 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 8.149 (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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -491.273563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443623 (E_RNA) where: Base-Base interactions energy: -316.460 where: short stacking energy: -160.779 Base-Backbone interact. energy: 0.912 local terms energy: -175.895476 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -34.095 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -482.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683753 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -140.976 Base-Backbone interact. energy: 2.253 local terms energy: -152.207694 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -25.869 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -457.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189672 (E_RNA) where: Base-Base interactions energy: -288.692 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.822 local terms energy: -168.675794 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -32.828 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -397.027339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.027339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.502685 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.532 local terms energy: -165.268855 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -26.299 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -347.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209044 (E_RNA) where: Base-Base interactions energy: -208.799 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.272 local terms energy: -138.138383 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -14.362 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -365.518529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718455 (E_RNA) where: Base-Base interactions energy: -222.536 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.400 local terms energy: -142.782275 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -18.283 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -705.822794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.822794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.822794 (E_RNA) where: Base-Base interactions energy: -486.052 where: short stacking energy: -209.475 Base-Backbone interact. energy: 0.326 local terms energy: -220.096743 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -689.649845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.649845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.001738 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -207.269 Base-Backbone interact. energy: 0.473 local terms energy: -232.073001 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -62.870 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -622.817230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.966855 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -174.942 Base-Backbone interact. energy: -1.306 local terms energy: -211.444328 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -47.565 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -571.910216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458901 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -177.357 Base-Backbone interact. energy: -0.878 local terms energy: -209.892825 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 9.549 (S_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: 220 Temperature: 1.100000 Total energy: -492.478143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.478143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.245841 (E_RNA) where: Base-Base interactions energy: -300.992 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.030 local terms energy: -191.223689 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.768 (S_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: 220 Temperature: 1.150000 Total energy: -502.002036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.002036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243178 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -161.829 Base-Backbone interact. energy: -1.854 local terms energy: -192.460151 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -40.275 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -448.249133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.249133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.408190 (E_RNA) where: Base-Base interactions energy: -277.133 where: short stacking energy: -142.918 Base-Backbone interact. energy: -1.091 local terms energy: -170.185094 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -28.591 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: 220 Temperature: 1.250000 Total energy: -390.186192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.271137 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -99.261 Base-Backbone interact. energy: 1.644 local terms energy: -156.574528 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -12.079 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -363.058196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.216868 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -88.221 Base-Backbone interact. energy: -1.550 local terms energy: -143.245640 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -7.684 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -340.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505408 (E_RNA) where: Base-Base interactions energy: -218.041 where: short stacking energy: -111.192 Base-Backbone interact. energy: 1.558 local terms energy: -125.022212 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -14.205 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -717.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.219309 (E_RNA) where: Base-Base interactions energy: -488.585 where: short stacking energy: -221.699 Base-Backbone interact. energy: -0.263 local terms energy: -228.371242 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -56.726 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -673.320499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.829946 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -204.462 Base-Backbone interact. energy: -2.899 local terms energy: -208.238569 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -57.565 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -645.648663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.648663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.648663 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -177.267 Base-Backbone interact. energy: -1.272 local terms energy: -216.708914 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -518.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454025 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -157.519 Base-Backbone interact. energy: 0.316 local terms energy: -193.734607 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -35.675 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: 221 Temperature: 1.100000 Total energy: -580.869076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828888 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -186.295 Base-Backbone interact. energy: -0.571 local terms energy: -215.946991 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 7.960 (S_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: 221 Temperature: 1.150000 Total energy: -464.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.914468 (E_RNA) where: Base-Base interactions energy: -295.958 where: short stacking energy: -135.841 Base-Backbone interact. energy: -1.019 local terms energy: -167.937333 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -32.920 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -474.860026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.198437 (E_RNA) where: Base-Base interactions energy: -288.599 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.248 local terms energy: -186.351699 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -41.426 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -404.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.389651 (E_RNA) where: Base-Base interactions energy: -239.918 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.649 local terms energy: -164.822495 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -29.426 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -374.470107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.713263 (E_RNA) where: Base-Base interactions energy: -230.359 where: short stacking energy: -104.197 Base-Backbone interact. energy: 4.545 local terms energy: -148.898909 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -14.238 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -350.617299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.617299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704693 (E_RNA) where: Base-Base interactions energy: -198.286 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.894 local terms energy: -151.525097 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -13.777 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -715.411700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.566589 (E_RNA) where: Base-Base interactions energy: -487.119 where: short stacking energy: -222.520 Base-Backbone interact. energy: 0.147 local terms energy: -228.594855 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -61.862 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: 222 Temperature: 0.950000 Total energy: -664.808102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.808102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.981079 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -202.955 Base-Backbone interact. energy: -0.786 local terms energy: -218.612033 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -61.672 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: 222 Temperature: 1.000000 Total energy: -626.133657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.186036 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -195.459 Base-Backbone interact. energy: -1.502 local terms energy: -200.519450 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -44.193 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -531.275521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.275521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450638 (E_RNA) where: Base-Base interactions energy: -335.114 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.995 local terms energy: -195.342135 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -48.764 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -573.625730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605200 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -189.569 Base-Backbone interact. energy: -1.069 local terms energy: -201.330722 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 8.979 (S_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: 222 Temperature: 1.150000 Total energy: -467.496038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.496038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596334 (E_RNA) where: Base-Base interactions energy: -281.184 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.312 local terms energy: -186.723842 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.696 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: 222 Temperature: 1.200000 Total energy: -489.395218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.395218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537739 (E_RNA) where: Base-Base interactions energy: -309.093 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.474 local terms energy: -179.970485 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.486 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -372.350906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.350906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691655 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -118.210 Base-Backbone interact. energy: 0.662 local terms energy: -153.824653 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -18.905 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: 222 Temperature: 1.300000 Total energy: -354.563827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.563827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686796 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -106.872 Base-Backbone interact. energy: -1.280 local terms energy: -132.996798 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -17.259 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -331.894248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.469238 (E_RNA) where: Base-Base interactions energy: -189.687 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.910 local terms energy: -142.871656 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 1.575 (S_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: 223 Temperature: 0.900000 Total energy: -703.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.564980 (E_RNA) where: Base-Base interactions energy: -483.025 where: short stacking energy: -204.764 Base-Backbone interact. energy: -2.449 local terms energy: -218.091370 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -54.512 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -675.915157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.089617 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -218.883 Base-Backbone interact. energy: -1.706 local terms energy: -204.021101 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -56.016 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: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -611.702310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787402 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -179.717 Base-Backbone interact. energy: -1.796 local terms energy: -206.330554 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -48.367 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -570.037564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885222 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -185.001 Base-Backbone interact. energy: -1.167 local terms energy: -205.209195 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 9.848 (S_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: 223 Temperature: 1.100000 Total energy: -532.164943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490488 (E_RNA) where: Base-Base interactions energy: -349.822 where: short stacking energy: -152.086 Base-Backbone interact. energy: -1.669 local terms energy: -180.999602 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -41.754 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -502.194065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656715 (E_RNA) where: Base-Base interactions energy: -313.314 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.198 local terms energy: -189.540830 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -38.736 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -431.969110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.969110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.171357 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.590 local terms energy: -162.529617 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -25.978 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -376.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748008 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.022 local terms energy: -161.066930 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.718 (S_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: 223 Temperature: 1.300000 Total energy: -364.040314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233419 (E_RNA) where: Base-Base interactions energy: -208.126 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.644 local terms energy: -155.463771 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -6.057 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: 223 Temperature: 1.350000 Total energy: -349.597153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.597153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006949 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -102.447 Base-Backbone interact. energy: 0.853 local terms energy: -143.495036 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -13.917 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -707.409311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.409311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.767466 (E_RNA) where: Base-Base interactions energy: -480.914 where: short stacking energy: -213.961 Base-Backbone interact. energy: -1.490 local terms energy: -225.362971 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -53.947 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -674.042895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.042895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.199299 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -197.916 Base-Backbone interact. energy: -1.835 local terms energy: -212.870636 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -51.795 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: 224 Temperature: 1.000000 Total energy: -630.790649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.790649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.835077 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.581 local terms energy: -204.841337 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -55.511 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -597.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678217 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -185.754 Base-Backbone interact. energy: -0.022 local terms energy: -227.557512 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 7.700 (S_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: 224 Temperature: 1.100000 Total energy: -508.325347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.325347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.826140 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.512 local terms energy: -184.356994 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.501 (S_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: 224 Temperature: 1.150000 Total energy: -460.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.461318 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -141.496 Base-Backbone interact. energy: 0.895 local terms energy: -166.142856 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -437.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497886 (E_RNA) where: Base-Base interactions energy: -255.006 where: short stacking energy: -139.221 Base-Backbone interact. energy: -1.027 local terms energy: -181.465081 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -26.194 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -435.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933521 (E_RNA) where: Base-Base interactions energy: -273.398 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.793 local terms energy: -162.742410 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -361.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.343924 (E_RNA) where: Base-Base interactions energy: -214.792 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.841 local terms energy: -145.710632 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -22.976 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -347.768468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.237749 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -107.554 Base-Backbone interact. energy: -1.055 local terms energy: -134.433321 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -16.251 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -702.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.262760 (E_RNA) where: Base-Base interactions energy: -485.238 where: short stacking energy: -206.121 Base-Backbone interact. energy: -1.234 local terms energy: -215.790044 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -658.997983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.997983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.039946 (E_RNA) where: Base-Base interactions energy: -455.408 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.874 local terms energy: -202.757755 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -55.013 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -631.560609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.560609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.673079 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -186.602 Base-Backbone interact. energy: -1.831 local terms energy: -200.295620 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -46.847 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -569.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311811 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -185.542 Base-Backbone interact. energy: -0.283 local terms energy: -208.027785 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 7.507 (S_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: -503.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.237630 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.854 local terms energy: -171.620354 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.253 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -516.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.407471 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -157.854 Base-Backbone interact. energy: 0.212 local terms energy: -186.805652 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -42.090 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: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -426.558007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.065352 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -134.500 Base-Backbone interact. energy: -1.264 local terms energy: -170.405446 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -32.210 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -475.465292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900359 (E_RNA) where: Base-Base interactions energy: -295.611 where: short stacking energy: -140.980 Base-Backbone interact. energy: -1.041 local terms energy: -179.247980 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -43.073 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -397.794628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.794628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.178520 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.452 local terms energy: -137.709839 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -19.491 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -343.837356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.837356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599567 (E_RNA) where: Base-Base interactions energy: -211.545 where: short stacking energy: -104.456 Base-Backbone interact. energy: -1.069 local terms energy: -131.985521 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.762 (S_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: 226 Temperature: 0.900000 Total energy: -721.128029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.138021 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -220.713 Base-Backbone interact. energy: -0.126 local terms energy: -215.279077 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -665.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.766291 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -198.747 Base-Backbone interact. energy: -1.329 local terms energy: -220.252837 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -58.266 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -614.444195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.444195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.660539 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.152 local terms energy: -187.378239 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.506 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -567.173102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018034 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -167.310 Base-Backbone interact. energy: -1.331 local terms energy: -208.023292 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 7.845 (S_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: 226 Temperature: 1.100000 Total energy: -536.054725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055029 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -172.226 Base-Backbone interact. energy: -1.919 local terms energy: -186.546802 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.150000 Total energy: -488.906027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.145160 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.255 local terms energy: -171.805667 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -43.225 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -419.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.241015 (E_RNA) where: Base-Base interactions energy: -252.572 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.504 local terms energy: -166.164743 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -24.229 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -453.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.394681 (E_RNA) where: Base-Base interactions energy: -274.656 where: short stacking energy: -139.017 Base-Backbone interact. energy: -1.198 local terms energy: -177.540659 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -41.993 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -384.335700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.843921 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.965 local terms energy: -146.856477 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -14.494 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -353.082944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.082944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.463551 (E_RNA) where: Base-Base interactions energy: -216.088 where: short stacking energy: -110.202 Base-Backbone interact. energy: -1.595 local terms energy: -137.780620 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 2.381 (S_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: 227 Temperature: 0.900000 Total energy: -719.483863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.483863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.620790 (E_RNA) where: Base-Base interactions energy: -498.363 where: short stacking energy: -221.594 Base-Backbone interact. energy: -1.755 local terms energy: -219.502240 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -54.927 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -630.433943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.433943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.614232 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -194.917 Base-Backbone interact. energy: -1.508 local terms energy: -198.228855 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.579 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: 227 Temperature: 1.000000 Total energy: -659.847379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.847379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.915944 (E_RNA) where: Base-Base interactions energy: -458.190 where: short stacking energy: -193.237 Base-Backbone interact. energy: -1.231 local terms energy: -200.494654 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -560.833096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594974 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.671 local terms energy: -196.179717 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 7.762 (S_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: 227 Temperature: 1.100000 Total energy: -518.338538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.338538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608684 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.526 local terms energy: -214.316530 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -45.371 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -521.437883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.437883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532881 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.414 local terms energy: -195.264631 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -43.334 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -443.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982758 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -115.710 Base-Backbone interact. energy: 0.008 local terms energy: -162.843067 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -17.191 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -445.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683245 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -129.527 Base-Backbone interact. energy: 0.054 local terms energy: -170.110699 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -358.252980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.252980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603754 (E_RNA) where: Base-Base interactions energy: -210.685 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.556 local terms energy: -147.363091 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -20.745 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -359.494118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597163 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -91.565 Base-Backbone interact. energy: -1.106 local terms energy: -135.256595 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -3.656 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -709.819816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.819816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.846441 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -215.412 Base-Backbone interact. energy: -1.910 local terms energy: -217.429238 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -58.191 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -650.896638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.896638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.896638 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.346 local terms energy: -208.129918 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -656.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.035674 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -186.414 Base-Backbone interact. energy: -1.313 local terms energy: -210.293928 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -43.395 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.050707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655873 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.811 local terms energy: -202.399596 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 8.605 (S_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: 228 Temperature: 1.100000 Total energy: -544.311196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372072 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.495 local terms energy: -196.146870 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -43.739 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -518.477569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.477569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307857 (E_RNA) where: Base-Base interactions energy: -335.384 where: short stacking energy: -170.568 Base-Backbone interact. energy: -1.068 local terms energy: -182.855634 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.830 (S_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: 228 Temperature: 1.200000 Total energy: -498.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113558 (E_RNA) where: Base-Base interactions energy: -324.403 where: short stacking energy: -147.687 Base-Backbone interact. energy: 1.919 local terms energy: -175.629997 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -37.400 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -401.606576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.126901 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.403 local terms energy: -157.835643 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.520 (S_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: 228 Temperature: 1.300000 Total energy: -369.908024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197907 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -99.058 Base-Backbone interact. energy: 0.995 local terms energy: -159.374335 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -22.245 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -380.246036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.246036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.705663 (E_RNA) where: Base-Base interactions energy: -221.649 where: short stacking energy: -115.682 Base-Backbone interact. energy: 0.014 local terms energy: -159.071146 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -23.827 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -713.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.054400 (E_RNA) where: Base-Base interactions energy: -498.175 where: short stacking energy: -218.930 Base-Backbone interact. energy: -0.509 local terms energy: -214.370290 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -51.639 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: 229 Temperature: 0.950000 Total energy: -635.874455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.874455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283951 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -175.866 Base-Backbone interact. energy: -2.834 local terms energy: -205.512892 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -41.041 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -644.684475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.684475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.881818 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -184.640 Base-Backbone interact. energy: -0.334 local terms energy: -201.237103 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.247 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -580.188342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284582 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -187.077 Base-Backbone interact. energy: -1.031 local terms energy: -194.220886 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 8.096 (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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -529.963930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.565642 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.423 local terms energy: -182.785780 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -43.420 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -502.484520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.484520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.509140 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -139.209 Base-Backbone interact. energy: -1.241 local terms energy: -190.856154 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -41.196 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -452.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868684 (E_RNA) where: Base-Base interactions energy: -292.647 where: short stacking energy: -132.093 Base-Backbone interact. energy: 5.131 local terms energy: -165.352351 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -30.967 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -405.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.527013 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.444 local terms energy: -160.357906 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.732 (S_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: 229 Temperature: 1.300000 Total energy: -386.068534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562944 (E_RNA) where: Base-Base interactions energy: -223.616 where: short stacking energy: -109.478 Base-Backbone interact. energy: 1.197 local terms energy: -164.143779 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -24.355 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -352.981641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.981641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.464660 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.990 local terms energy: -145.742139 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -19.649 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -713.097945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.097945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.154609 (E_RNA) where: Base-Base interactions energy: -481.468 where: short stacking energy: -211.426 Base-Backbone interact. energy: -1.812 local terms energy: -229.875127 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -639.231091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.231091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.333101 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.812 local terms energy: -200.338371 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -46.836 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -668.783772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.783772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.018707 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -203.402 Base-Backbone interact. energy: -1.102 local terms energy: -216.813001 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -57.292 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -602.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.269897 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -197.981 Base-Backbone interact. energy: -0.803 local terms energy: -206.494188 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 8.264 (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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -510.198934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296123 (E_RNA) where: Base-Base interactions energy: -313.557 where: short stacking energy: -152.117 Base-Backbone interact. energy: -2.956 local terms energy: -193.782829 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -42.459 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: 230 Temperature: 1.150000 Total energy: -527.165555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770510 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -173.963 Base-Backbone interact. energy: 0.454 local terms energy: -188.888191 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.303 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -447.960999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373852 (E_RNA) where: Base-Base interactions energy: -289.350 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.702 local terms energy: -159.725899 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -30.202 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -368.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.143037 (E_RNA) where: Base-Base interactions energy: -215.891 where: short stacking energy: -112.019 Base-Backbone interact. energy: 0.326 local terms energy: -153.578175 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -14.329 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -366.346324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605621 (E_RNA) where: Base-Base interactions energy: -225.781 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.174 local terms energy: -140.650262 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -17.431 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: 230 Temperature: 1.350000 Total energy: -366.135533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388614 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.299 local terms energy: -152.329666 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -16.970 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -719.704467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.704467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.759977 (E_RNA) where: Base-Base interactions energy: -494.941 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.171 local terms energy: -223.648461 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -56.052 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -644.839524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.839524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961882 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -178.844 Base-Backbone interact. energy: 1.276 local terms energy: -207.166094 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -46.172 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -667.004249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410288 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -205.895 Base-Backbone interact. energy: 0.567 local terms energy: -223.403795 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -582.993176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235015 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -187.022 Base-Backbone interact. energy: -1.573 local terms energy: -201.373139 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 11.242 (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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -491.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430092 (E_RNA) where: Base-Base interactions energy: -304.848 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.986 local terms energy: -186.596150 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -35.490 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -540.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854111 (E_RNA) where: Base-Base interactions energy: -333.516 where: short stacking energy: -159.659 Base-Backbone interact. energy: 1.096 local terms energy: -208.434172 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -471.666674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.666674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078356 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -135.004 Base-Backbone interact. energy: -1.101 local terms energy: -172.482539 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -41.386 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -386.027521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.810020 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -121.000 Base-Backbone interact. energy: -1.126 local terms energy: -147.522769 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 2.782 (S_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: 231 Temperature: 1.300000 Total energy: -377.165552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.165552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.466922 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -117.758 Base-Backbone interact. energy: -1.038 local terms energy: -147.581150 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -31.639 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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -357.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615683 (E_RNA) where: Base-Base interactions energy: -210.692 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.010 local terms energy: -146.914022 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -11.090 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -713.980338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.980338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.159616 (E_RNA) where: Base-Base interactions energy: -486.699 where: short stacking energy: -206.337 Base-Backbone interact. energy: -1.712 local terms energy: -225.748142 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -57.845 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -641.679267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.679267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.130809 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -197.670 Base-Backbone interact. energy: 1.575 local terms energy: -208.188717 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -54.886 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -671.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.276520 (E_RNA) where: Base-Base interactions energy: -455.108 where: short stacking energy: -214.747 Base-Backbone interact. energy: -1.874 local terms energy: -215.294917 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.960 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.536833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694324 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -189.595 Base-Backbone interact. energy: -1.726 local terms energy: -203.296781 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -520.953049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021824 (E_RNA) where: Base-Base interactions energy: -317.565 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.276 local terms energy: -203.181089 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -513.444767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698064 (E_RNA) where: Base-Base interactions energy: -318.777 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.087 local terms energy: -194.834038 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -46.472 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -456.517157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.517157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652713 (E_RNA) where: Base-Base interactions energy: -273.162 where: short stacking energy: -122.271 Base-Backbone interact. energy: -1.036 local terms energy: -182.455127 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -25.251 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -401.959457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.959457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013375 (E_RNA) where: Base-Base interactions energy: -240.977 where: short stacking energy: -110.291 Base-Backbone interact. energy: 0.126 local terms energy: -161.162636 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -24.763 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -380.851673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342093 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -112.910 Base-Backbone interact. energy: 0.239 local terms energy: -138.708217 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -20.207 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -372.703027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.703027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790063 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.913 local terms energy: -135.833963 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -19.580 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -715.081581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.081581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.112462 (E_RNA) where: Base-Base interactions energy: -494.474 where: short stacking energy: -220.038 Base-Backbone interact. energy: -1.654 local terms energy: -218.984410 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -56.262 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -654.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.768915 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -208.669 Base-Backbone interact. energy: -2.003 local terms energy: -214.096159 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -58.681 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -631.753797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.753797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.863312 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -179.718 Base-Backbone interact. energy: -1.969 local terms energy: -185.220202 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -44.320 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -590.163672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687746 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.937 local terms energy: -215.996107 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 10.524 (S_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: 233 Temperature: 1.100000 Total energy: -503.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688555 (E_RNA) where: Base-Base interactions energy: -323.595 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.116 local terms energy: -180.978384 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.714 (S_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: 233 Temperature: 1.150000 Total energy: -528.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657830 (E_RNA) where: Base-Base interactions energy: -337.973 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.915 local terms energy: -189.770221 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -49.427 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -431.166032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.166032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.226677 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.390 local terms energy: -170.568050 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -384.939347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.366832 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.519 local terms energy: -153.046000 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -23.326 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -371.986341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.986341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347344 (E_RNA) where: Base-Base interactions energy: -225.693 where: short stacking energy: -104.310 Base-Backbone interact. energy: 0.509 local terms energy: -147.163508 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -17.411 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -355.785891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.870637 (E_RNA) where: Base-Base interactions energy: -218.369 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.565 local terms energy: -138.936711 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 2.085 (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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -720.000723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.000723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.044834 (E_RNA) where: Base-Base interactions energy: -490.980 where: short stacking energy: -215.347 Base-Backbone interact. energy: 0.998 local terms energy: -230.062941 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -672.979383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.979383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.063602 (E_RNA) where: Base-Base interactions energy: -469.171 where: short stacking energy: -208.964 Base-Backbone interact. energy: -0.782 local terms energy: -203.110012 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -53.165 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -621.167994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.167994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.213413 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -175.165 Base-Backbone interact. energy: -1.839 local terms energy: -197.545730 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.569 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: 234 Temperature: 1.050000 Total energy: -577.739828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302962 (E_RNA) where: Base-Base interactions energy: -386.680 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.670 local terms energy: -198.953367 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 8.563 (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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -567.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075038 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -173.519 Base-Backbone interact. energy: -1.536 local terms energy: -205.120849 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -43.081 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -466.541680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047583 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -147.010 Base-Backbone interact. energy: -1.385 local terms energy: -166.972448 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -29.076 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -432.565405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.565405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403823 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -131.287 Base-Backbone interact. energy: 2.233 local terms energy: -173.890999 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.838 (S_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: 234 Temperature: 1.250000 Total energy: -364.321152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.321152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519886 (E_RNA) where: Base-Base interactions energy: -206.946 where: short stacking energy: -101.944 Base-Backbone interact. energy: -1.338 local terms energy: -156.235834 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -12.324 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -372.233168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905059 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -105.022 Base-Backbone interact. energy: 3.318 local terms energy: -148.616771 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -16.547 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -357.431873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.431873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.041138 (E_RNA) where: Base-Base interactions energy: -206.920 where: short stacking energy: -99.709 Base-Backbone interact. energy: -1.433 local terms energy: -149.688128 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -17.905 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -705.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.199352 (E_RNA) where: Base-Base interactions energy: -492.406 where: short stacking energy: -214.350 Base-Backbone interact. energy: -2.186 local terms energy: -210.606612 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -60.633 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -691.646225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.646225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.891699 (E_RNA) where: Base-Base interactions energy: -469.996 where: short stacking energy: -213.792 Base-Backbone interact. energy: 0.606 local terms energy: -222.502211 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -62.502 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -628.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.506671 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -191.532 Base-Backbone interact. energy: 0.151 local terms energy: -194.114127 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -51.489 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -570.397079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900365 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -184.604 Base-Backbone interact. energy: 0.175 local terms energy: -209.938476 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 8.503 (S_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: 235 Temperature: 1.100000 Total energy: -586.505271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595426 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -183.829 Base-Backbone interact. energy: -1.042 local terms energy: -211.159305 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -53.228 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -495.407018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881853 (E_RNA) where: Base-Base interactions energy: -321.513 where: short stacking energy: -140.734 Base-Backbone interact. energy: 1.186 local terms energy: -175.554012 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -31.450 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -458.520856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875780 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.521 local terms energy: -178.345352 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -28.877 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -376.781480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858708 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -112.521 Base-Backbone interact. energy: -1.552 local terms energy: -148.212478 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -20.311 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -362.347314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.347314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329854 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -107.776 Base-Backbone interact. energy: 0.106 local terms energy: -151.295081 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.983 (S_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: 235 Temperature: 1.350000 Total energy: -350.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735977 (E_RNA) where: Base-Base interactions energy: -193.899 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.674 local terms energy: -156.163444 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -19.526 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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -700.977978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.977978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.136579 (E_RNA) where: Base-Base interactions energy: -475.703 where: short stacking energy: -201.160 Base-Backbone interact. energy: -1.888 local terms energy: -223.544796 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -62.541 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -695.845944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.938621 (E_RNA) where: Base-Base interactions energy: -482.155 where: short stacking energy: -211.722 Base-Backbone interact. energy: -1.166 local terms energy: -212.617979 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -638.714785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.714785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.016387 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -181.432 Base-Backbone interact. energy: -1.222 local terms energy: -212.611124 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -52.703 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -580.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725947 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.676 local terms energy: -212.629382 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -572.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821385 (E_RNA) where: Base-Base interactions energy: -371.370 where: short stacking energy: -164.827 Base-Backbone interact. energy: -1.180 local terms energy: -200.271261 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -41.965 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -477.823794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.823794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765100 (E_RNA) where: Base-Base interactions energy: -296.064 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.255 local terms energy: -182.446077 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.941 (S_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: 236 Temperature: 1.200000 Total energy: -474.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256681 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.937 local terms energy: -173.110161 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -27.163 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -408.853457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.853457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.092663 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.498 local terms energy: -158.953453 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -20.688 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -360.089088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.089088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.174076 (E_RNA) where: Base-Base interactions energy: -212.987 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.301 local terms energy: -146.886275 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -16.632 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -343.473526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.473526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.136950 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.320 local terms energy: -135.444650 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.663 (S_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: 237 Temperature: 0.900000 Total energy: -717.250882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.250882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.439144 (E_RNA) where: Base-Base interactions energy: -496.521 where: short stacking energy: -224.087 Base-Backbone interact. energy: -0.621 local terms energy: -220.296546 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -60.983 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -683.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.619437 (E_RNA) where: Base-Base interactions energy: -477.378 where: short stacking energy: -208.641 Base-Backbone interact. energy: -0.702 local terms energy: -205.539047 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -640.250699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.250699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.313326 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -182.565 Base-Backbone interact. energy: -1.228 local terms energy: -209.438526 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -49.508 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: 237 Temperature: 1.050000 Total energy: -606.804976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108376 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -182.964 Base-Backbone interact. energy: -0.546 local terms energy: -211.159628 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -55.224 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -539.103197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801486 (E_RNA) where: Base-Base interactions energy: -347.703 where: short stacking energy: -161.647 Base-Backbone interact. energy: 0.227 local terms energy: -203.325166 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 11.698 (S_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: 237 Temperature: 1.150000 Total energy: -485.668191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835043 (E_RNA) where: Base-Base interactions energy: -301.110 where: short stacking energy: -154.841 Base-Backbone interact. energy: 0.117 local terms energy: -184.841945 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -38.525 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -452.222138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.222138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.541565 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.879 local terms energy: -164.032279 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -25.078 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -423.984823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.984823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.066818 (E_RNA) where: Base-Base interactions energy: -247.306 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.854 local terms energy: -175.906943 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -384.173630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.077396 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -116.106 Base-Backbone interact. energy: 1.162 local terms energy: -134.293251 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -393.120996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.120996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410535 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -113.216 Base-Backbone interact. energy: 0.201 local terms energy: -157.020658 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -30.215 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -701.279129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.279129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.345889 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -214.001 Base-Backbone interact. energy: -1.469 local terms energy: -210.801614 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -55.832 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -696.945029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.945029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.454829 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -210.757 Base-Backbone interact. energy: -1.163 local terms energy: -224.552111 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.510 (S_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: 238 Temperature: 1.000000 Total energy: -598.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274106 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -168.101 Base-Backbone interact. energy: -1.316 local terms energy: -193.198888 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.917 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -607.142085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186096 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -203.117 Base-Backbone interact. energy: -1.021 local terms energy: -206.684046 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -61.446 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -538.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937495 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -165.177 Base-Backbone interact. energy: 0.407 local terms energy: -205.360474 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 9.492 (S_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: 238 Temperature: 1.150000 Total energy: -449.487644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.561820 (E_RNA) where: Base-Base interactions energy: -281.642 where: short stacking energy: -128.179 Base-Backbone interact. energy: -1.476 local terms energy: -166.443419 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -475.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422921 (E_RNA) where: Base-Base interactions energy: -305.990 where: short stacking energy: -130.960 Base-Backbone interact. energy: 0.664 local terms energy: -170.096727 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -37.072 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -364.797131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.246581 (E_RNA) where: Base-Base interactions energy: -230.626 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.368 local terms energy: -134.253195 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -15.032 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -382.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.503915 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -115.047 Base-Backbone interact. energy: -1.154 local terms energy: -151.019708 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -22.064 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -351.871168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.871168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.215610 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.744 local terms energy: -144.763713 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -11.722 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -699.074017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.413501 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -200.731 Base-Backbone interact. energy: -1.720 local terms energy: -229.681306 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -53.708 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -686.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.218866 (E_RNA) where: Base-Base interactions energy: -459.787 where: short stacking energy: -210.101 Base-Backbone interact. energy: -0.725 local terms energy: -226.707379 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -58.681 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -623.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.198940 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -191.645 Base-Backbone interact. energy: -2.481 local terms energy: -192.008571 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.398 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: 239 Temperature: 1.050000 Total energy: -615.448638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582693 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -197.713 Base-Backbone interact. energy: -0.109 local terms energy: -212.445045 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -69.202 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: 239 Temperature: 1.100000 Total energy: -531.168227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.251247 (E_RNA) where: Base-Base interactions energy: -353.635 where: short stacking energy: -165.755 Base-Backbone interact. energy: 1.156 local terms energy: -185.772247 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 7.083 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -478.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.019222 (E_RNA) where: Base-Base interactions energy: -295.660 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.268 local terms energy: -183.091409 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -35.488 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -456.765111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.765111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515516 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.255 local terms energy: -159.647292 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.750 (S_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: 239 Temperature: 1.250000 Total energy: -410.411815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.411815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483083 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -124.858 Base-Backbone interact. energy: 1.108 local terms energy: -164.415410 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.688 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -382.374801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.374801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.639001 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.427 local terms energy: -164.608222 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -21.434 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -349.010819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.423564 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -111.815 Base-Backbone interact. energy: -1.058 local terms energy: -132.922834 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -19.657 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -699.041245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.041245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.296370 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -211.359 Base-Backbone interact. energy: -1.936 local terms energy: -231.164553 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -56.699 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -695.215608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.215608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.825944 (E_RNA) where: Base-Base interactions energy: -468.554 where: short stacking energy: -216.025 Base-Backbone interact. energy: 0.325 local terms energy: -227.597490 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -56.147 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -640.335821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.335821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.405599 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -193.377 Base-Backbone interact. energy: -1.926 local terms energy: -212.009062 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -601.434829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592880 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.884 local terms energy: -206.611962 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -56.816 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -547.229802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374520 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -192.270 Base-Backbone interact. energy: -0.565 local terms energy: -196.637161 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 8.145 (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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -458.150172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.257699 (E_RNA) where: Base-Base interactions energy: -285.073 where: short stacking energy: -133.344 Base-Backbone interact. energy: -1.387 local terms energy: -171.797349 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -28.519 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -465.077292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.061232 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.548 local terms energy: -191.205460 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.984 (S_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: -407.074913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.074913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148349 (E_RNA) where: Base-Base interactions energy: -250.675 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.794 local terms energy: -155.679260 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -408.250051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.250051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.845139 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.636 local terms energy: -154.647375 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.595 (S_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: 240 Temperature: 1.350000 Total energy: -351.674075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.940904 (E_RNA) where: Base-Base interactions energy: -219.208 where: short stacking energy: -103.371 Base-Backbone interact. energy: 0.916 local terms energy: -133.648955 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -12.105 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -696.238033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.238033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.341511 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -225.133 Base-Backbone interact. energy: -1.318 local terms energy: -207.424650 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -55.166 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -687.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.381646 (E_RNA) where: Base-Base interactions energy: -465.804 where: short stacking energy: -202.681 Base-Backbone interact. energy: 0.306 local terms energy: -221.883633 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -57.812 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: 241 Temperature: 1.000000 Total energy: -627.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.969440 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -188.572 Base-Backbone interact. energy: -2.134 local terms energy: -198.663766 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -42.800 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -600.369479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610666 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -200.820 Base-Backbone interact. energy: -0.400 local terms energy: -212.068008 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -57.102 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -546.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513314 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.063 local terms energy: -204.459749 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 8.325 (S_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: 241 Temperature: 1.150000 Total energy: -489.123798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.447925 (E_RNA) where: Base-Base interactions energy: -315.753 where: short stacking energy: -147.686 Base-Backbone interact. energy: 0.418 local terms energy: -174.112919 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -33.679 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -478.622810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.622810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.935092 (E_RNA) where: Base-Base interactions energy: -296.231 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.257 local terms energy: -182.447908 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -37.136 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -425.419348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.450440 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.509 local terms energy: -168.422897 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -26.979 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -430.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.097071 (E_RNA) where: Base-Base interactions energy: -275.752 where: short stacking energy: -138.944 Base-Backbone interact. energy: 0.643 local terms energy: -155.988009 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.834 (S_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: 241 Temperature: 1.350000 Total energy: -375.077670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312366 (E_RNA) where: Base-Base interactions energy: -224.159 where: short stacking energy: -105.259 Base-Backbone interact. energy: 0.132 local terms energy: -151.285251 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -20.197 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: 242 Temperature: 0.900000 Total energy: -683.557520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.557520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.686977 (E_RNA) where: Base-Base interactions energy: -459.354 where: short stacking energy: -206.442 Base-Backbone interact. energy: -0.843 local terms energy: -223.489152 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -57.925 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -681.583307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.583307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.805501 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -217.286 Base-Backbone interact. energy: -1.512 local terms energy: -214.111743 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -60.201 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -622.635201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.635201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.785220 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -191.153 Base-Backbone interact. energy: 3.499 local terms energy: -192.629019 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -44.135 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: 242 Temperature: 1.050000 Total energy: -595.160881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256304 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -188.819 Base-Backbone interact. energy: -3.783 local terms energy: -196.636715 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 1.095 (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: 242 Temperature: 1.100000 Total energy: -504.741651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.939623 (E_RNA) where: Base-Base interactions energy: -301.209 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.335 local terms energy: -203.395111 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.041 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -499.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598877 (E_RNA) where: Base-Base interactions energy: -328.188 where: short stacking energy: -135.401 Base-Backbone interact. energy: -1.156 local terms energy: -181.254731 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 10.824 (S_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: 242 Temperature: 1.200000 Total energy: -459.959846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.238154 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -141.031 Base-Backbone interact. energy: -1.711 local terms energy: -169.992898 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -32.566 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -446.354206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.354206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179688 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -120.242 Base-Backbone interact. energy: -1.458 local terms energy: -177.400302 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.825 (S_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: 242 Temperature: 1.300000 Total energy: -377.652289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270496 (E_RNA) where: Base-Base interactions energy: -220.352 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.670 local terms energy: -157.249026 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -22.303 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -393.866317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.866317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054435 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -98.999 Base-Backbone interact. energy: 1.108 local terms energy: -169.048756 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -24.929 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -695.538488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.538488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.684187 (E_RNA) where: Base-Base interactions energy: -467.309 where: short stacking energy: -207.141 Base-Backbone interact. energy: -2.156 local terms energy: -226.218804 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -57.207 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -664.527073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.527073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.537479 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -202.822 Base-Backbone interact. energy: -0.591 local terms energy: -220.046197 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -54.121 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -631.780991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.780991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.846619 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -181.146 Base-Backbone interact. energy: -0.984 local terms energy: -201.156727 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.066 (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: 243 Temperature: 1.050000 Total energy: -624.983574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.063338 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -197.491 Base-Backbone interact. energy: -0.834 local terms energy: -217.654001 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -58.583 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: 243 Temperature: 1.100000 Total energy: -533.908320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052116 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.625 local terms energy: -199.991539 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 1.144 (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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -542.573588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545854 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -184.626 Base-Backbone interact. energy: 0.190 local terms energy: -196.363607 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 7.972 (S_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: 243 Temperature: 1.200000 Total energy: -448.650628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.650628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712055 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.411 local terms energy: -156.835453 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -428.911137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.102861 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.973 local terms energy: -178.181583 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -39.058 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -364.698992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624083 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -113.864 Base-Backbone interact. energy: 0.918 local terms energy: -158.556198 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.925 (S_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: 243 Temperature: 1.350000 Total energy: -415.490036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.490036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.927397 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -141.669 Base-Backbone interact. energy: -1.263 local terms energy: -156.420950 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -33.123 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -689.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.556012 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -206.654 Base-Backbone interact. energy: -0.865 local terms energy: -226.867169 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -52.099 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -675.987105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.987105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.308907 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -207.498 Base-Backbone interact. energy: -0.975 local terms energy: -224.425193 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -55.790 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -629.019854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.019854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111711 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -184.915 Base-Backbone interact. energy: -2.857 local terms energy: -202.545376 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -42.549 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -605.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110770 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.073 local terms energy: -213.056560 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -571.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387703 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -191.269 Base-Backbone interact. energy: -0.325 local terms energy: -208.582702 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 8.658 (S_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: 244 Temperature: 1.150000 Total energy: -517.313749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526190 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -157.645 Base-Backbone interact. energy: -1.326 local terms energy: -167.349735 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -35.478 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -446.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113544 (E_RNA) where: Base-Base interactions energy: -280.514 where: short stacking energy: -139.311 Base-Backbone interact. energy: 0.346 local terms energy: -166.945037 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -36.790 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -437.484418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.484418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.484418 (E_RNA) where: Base-Base interactions energy: -254.828 where: short stacking energy: -134.241 Base-Backbone interact. energy: -1.269 local terms energy: -181.387673 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -358.899710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.338636 (E_RNA) where: Base-Base interactions energy: -208.314 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.610 local terms energy: -151.633900 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -17.208 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -357.728886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925711 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -100.919 Base-Backbone interact. energy: -1.390 local terms energy: -147.481409 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -13.219 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -677.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.537769 (E_RNA) where: Base-Base interactions energy: -463.255 where: short stacking energy: -189.892 Base-Backbone interact. energy: -0.648 local terms energy: -213.635287 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 0.950000 Total energy: -626.505785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.505785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757073 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -188.316 Base-Backbone interact. energy: -2.105 local terms energy: -208.018962 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -669.509237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.509237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.869690 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -188.531 Base-Backbone interact. energy: 0.285 local terms energy: -223.475163 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -60.445 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.065703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428127 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.951 local terms energy: -210.941933 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 8.362 (S_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: 245 Temperature: 1.100000 Total energy: -600.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275164 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -185.570 Base-Backbone interact. energy: -0.659 local terms energy: -203.035489 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -55.330 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -498.011620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.141658 (E_RNA) where: Base-Base interactions energy: -311.293 where: short stacking energy: -157.260 Base-Backbone interact. energy: -1.185 local terms energy: -185.663017 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -39.738 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -452.338792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.338792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.478108 (E_RNA) where: Base-Base interactions energy: -279.992 where: short stacking energy: -142.528 Base-Backbone interact. energy: 2.462 local terms energy: -174.947308 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -39.827 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -415.301657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808280 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.218 local terms energy: -158.921348 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -25.387 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -372.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616614 (E_RNA) where: Base-Base interactions energy: -223.474 where: short stacking energy: -107.161 Base-Backbone interact. energy: 0.332 local terms energy: -149.473876 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -370.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355124 (E_RNA) where: Base-Base interactions energy: -228.441 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.602 local terms energy: -142.312990 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -22.129 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -672.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.571593 (E_RNA) where: Base-Base interactions energy: -457.990 where: short stacking energy: -201.138 Base-Backbone interact. energy: 0.183 local terms energy: -214.765529 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -48.077 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -638.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.168633 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -194.720 Base-Backbone interact. energy: -1.151 local terms energy: -212.486290 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -649.781367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.864729 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -196.504 Base-Backbone interact. energy: 0.618 local terms energy: -211.006560 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.708 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -595.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378085 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.374 local terms energy: -209.410826 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 8.404 (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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -593.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336615 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -191.135 Base-Backbone interact. energy: -0.995 local terms energy: -195.761722 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -51.362 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -503.443904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.443904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839893 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.047 local terms energy: -196.687729 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -49.567 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -428.030219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.107268 (E_RNA) where: Base-Base interactions energy: -276.660 where: short stacking energy: -134.417 Base-Backbone interact. energy: -1.641 local terms energy: -149.805773 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -24.885 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: 246 Temperature: 1.250000 Total energy: -442.965893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.328322 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.390 local terms energy: -182.100560 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -44.865 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -362.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429856 (E_RNA) where: Base-Base interactions energy: -212.364 where: short stacking energy: -107.436 Base-Backbone interact. energy: 2.202 local terms energy: -153.267727 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -17.273 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -408.710579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960122 (E_RNA) where: Base-Base interactions energy: -252.971 where: short stacking energy: -121.674 Base-Backbone interact. energy: 0.966 local terms energy: -156.955660 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -23.344 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -697.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.892638 (E_RNA) where: Base-Base interactions energy: -485.212 where: short stacking energy: -203.646 Base-Backbone interact. energy: -1.399 local terms energy: -211.280907 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -49.326 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -663.591826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.591826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651902 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.554 local terms energy: -229.522342 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 1.060 (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: 247 Temperature: 1.000000 Total energy: -623.380923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.380923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.427259 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.465 local terms energy: -205.601011 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -556.012167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.012167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328079 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.134 local terms energy: -207.294716 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -43.229 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -565.026576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289048 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -181.811 Base-Backbone interact. energy: -1.260 local terms energy: -199.349651 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 9.262 (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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -481.032415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.032415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268772 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.107 local terms energy: -177.376416 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -33.005 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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -454.618636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.933245 (E_RNA) where: Base-Base interactions energy: -293.385 where: short stacking energy: -128.844 Base-Backbone interact. energy: -1.216 local terms energy: -160.332516 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.976 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -450.590060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728403 (E_RNA) where: Base-Base interactions energy: -285.498 where: short stacking energy: -124.984 Base-Backbone interact. energy: 0.286 local terms energy: -165.516566 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -30.824 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -365.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.568804 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -118.901 Base-Backbone interact. energy: -1.258 local terms energy: -129.302534 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -16.746 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -394.836130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.836130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.766435 (E_RNA) where: Base-Base interactions energy: -250.777 where: short stacking energy: -106.259 Base-Backbone interact. energy: -1.871 local terms energy: -143.117608 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.930 (S_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: 248 Temperature: 0.900000 Total energy: -688.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.641133 (E_RNA) where: Base-Base interactions energy: -455.552 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.446 local terms energy: -232.642884 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -59.267 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -682.281253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.281253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.548688 (E_RNA) where: Base-Base interactions energy: -466.331 where: short stacking energy: -199.879 Base-Backbone interact. energy: -0.652 local terms energy: -215.566206 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -53.222 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -612.221092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.221092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252404 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.398 local terms energy: -197.847247 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124120 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -178.691 Base-Backbone interact. energy: -2.466 local terms energy: -185.124397 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -47.519 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -576.426095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726952 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -184.771 Base-Backbone interact. energy: -0.667 local terms energy: -204.661591 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 8.301 (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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -512.634804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.634804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021471 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.999 local terms energy: -180.647449 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -46.267 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -457.657344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.657344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804383 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.628 local terms energy: -168.818479 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -27.875 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -384.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573526 (E_RNA) where: Base-Base interactions energy: -221.044 where: short stacking energy: -109.719 Base-Backbone interact. energy: 1.257 local terms energy: -164.786263 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -19.870 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -397.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.715539 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -104.000 Base-Backbone interact. energy: 0.045 local terms energy: -154.818198 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -27.581 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -391.429562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.429562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696166 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.703 local terms energy: -140.088781 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -20.016 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: 249 Temperature: 0.900000 Total energy: -703.036748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.036748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.560358 (E_RNA) where: Base-Base interactions energy: -475.794 where: short stacking energy: -204.527 Base-Backbone interact. energy: -0.491 local terms energy: -227.274907 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -58.403 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -681.807733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.807733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.818518 (E_RNA) where: Base-Base interactions energy: -472.658 where: short stacking energy: -207.172 Base-Backbone interact. energy: -0.763 local terms energy: -208.397569 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -55.796 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -612.309984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.573345 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -186.591 Base-Backbone interact. energy: -1.737 local terms energy: -203.591120 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.791 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.196746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393350 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -188.253 Base-Backbone interact. energy: -0.678 local terms energy: -203.297025 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -52.060 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -552.020053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299224 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.644 local terms energy: -197.765084 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 7.279 (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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -529.472273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.472273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747358 (E_RNA) where: Base-Base interactions energy: -361.153 where: short stacking energy: -168.755 Base-Backbone interact. energy: 1.958 local terms energy: -170.553230 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -34.104 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -469.601832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.601832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.853088 (E_RNA) where: Base-Base interactions energy: -294.370 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.480 local terms energy: -175.003177 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -36.620 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: 249 Temperature: 1.250000 Total energy: -406.859932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.859932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.904968 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.989 local terms energy: -150.266196 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -384.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.959883 (E_RNA) where: Base-Base interactions energy: -227.737 where: short stacking energy: -105.624 Base-Backbone interact. energy: 1.544 local terms energy: -158.767705 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -22.967 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: 249 Temperature: 1.350000 Total energy: -365.942393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.734480 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.428 local terms energy: -138.207309 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.792 (S_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: 250 Temperature: 0.900000 Total energy: -701.173422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.173422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.226748 (E_RNA) where: Base-Base interactions energy: -476.302 where: short stacking energy: -210.934 Base-Backbone interact. energy: -1.303 local terms energy: -223.622301 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -57.769 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -676.641547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.058032 (E_RNA) where: Base-Base interactions energy: -459.661 where: short stacking energy: -201.077 Base-Backbone interact. energy: -0.941 local terms energy: -216.456169 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -60.719 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -608.916627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060647 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -192.545 Base-Backbone interact. energy: -0.955 local terms energy: -199.468667 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -44.302 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -574.878240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344367 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -179.630 Base-Backbone interact. energy: 2.347 local terms energy: -211.529899 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -56.019 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -487.189518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457165 (E_RNA) where: Base-Base interactions energy: -292.408 where: short stacking energy: -130.027 Base-Backbone interact. energy: -2.376 local terms energy: -192.672816 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -31.687 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -491.344339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.344339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837768 (E_RNA) where: Base-Base interactions energy: -345.026 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.426 local terms energy: -154.385510 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 8.493 (S_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: 250 Temperature: 1.200000 Total energy: -479.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013104 (E_RNA) where: Base-Base interactions energy: -283.336 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.162 local terms energy: -196.514405 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -40.729 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -414.536112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.536112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.792932 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -119.821 Base-Backbone interact. energy: 1.722 local terms energy: -156.970559 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -22.051 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -394.975567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.975567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308245 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -106.888 Base-Backbone interact. energy: 2.175 local terms energy: -154.691626 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -26.241 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -347.556182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.227959 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -89.999 Base-Backbone interact. energy: 0.915 local terms energy: -138.307130 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -11.799 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -700.399040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.399040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.592761 (E_RNA) where: Base-Base interactions energy: -476.380 where: short stacking energy: -206.099 Base-Backbone interact. energy: -1.446 local terms energy: -222.767642 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -53.831 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -688.329094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.329094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.392290 (E_RNA) where: Base-Base interactions energy: -464.456 where: short stacking energy: -204.528 Base-Backbone interact. energy: -0.848 local terms energy: -223.088348 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -56.907 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -606.183334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224475 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.885 local terms energy: -192.379452 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -42.851 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.458876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415961 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.880 local terms energy: -202.514493 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -53.525 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -523.388605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791241 (E_RNA) where: Base-Base interactions energy: -330.460 where: short stacking energy: -164.535 Base-Backbone interact. energy: 1.264 local terms energy: -194.594984 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -48.450 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -529.241522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.529716 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.722 local terms energy: -185.357032 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 8.288 (S_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: 251 Temperature: 1.200000 Total energy: -448.097674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.097674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.422485 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.141 local terms energy: -166.330784 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -31.691 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -437.811057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.811057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.054467 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.533 local terms energy: -167.326911 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -14.019 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -402.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.533831 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.748 local terms energy: -142.226805 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -25.751 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -349.353037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.837807 (E_RNA) where: Base-Base interactions energy: -200.517 where: short stacking energy: -84.293 Base-Backbone interact. energy: -1.453 local terms energy: -147.867866 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -5.080 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -689.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.935500 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -214.680 Base-Backbone interact. energy: 1.191 local terms energy: -227.505731 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -56.254 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -696.698680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.914276 (E_RNA) where: Base-Base interactions energy: -472.985 where: short stacking energy: -213.858 Base-Backbone interact. energy: -1.946 local terms energy: -221.983544 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -58.186 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -615.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196754 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -192.087 Base-Backbone interact. energy: -0.351 local terms energy: -231.701761 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -581.957075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021906 (E_RNA) where: Base-Base interactions energy: -385.520 where: short stacking energy: -169.607 Base-Backbone interact. energy: -1.679 local terms energy: -194.822315 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -35.830 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -539.868389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749822 (E_RNA) where: Base-Base interactions energy: -353.825 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.264 local terms energy: -194.660819 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 8.881 (S_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: 252 Temperature: 1.150000 Total energy: -511.100595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191996 (E_RNA) where: Base-Base interactions energy: -324.883 where: short stacking energy: -170.198 Base-Backbone interact. energy: -1.362 local terms energy: -184.946809 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.397 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -453.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.126999 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.914 local terms energy: -167.189872 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -37.024 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -432.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.599094 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -136.983 Base-Backbone interact. energy: 2.352 local terms energy: -163.274166 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -36.753 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -402.838019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.838019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.608904 (E_RNA) where: Base-Base interactions energy: -239.846 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.749 local terms energy: -163.013779 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -23.856 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -330.990129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.990129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.576212 (E_RNA) where: Base-Base interactions energy: -216.830 where: short stacking energy: -88.103 Base-Backbone interact. energy: 1.040 local terms energy: -115.786726 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -4.669 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -691.706734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.706734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.852636 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -226.387 Base-Backbone interact. energy: -3.038 local terms energy: -213.156062 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -698.853188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.853188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.158190 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -230.600 Base-Backbone interact. energy: -1.047 local terms energy: -213.138341 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -59.336 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -606.625429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.774747 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -194.298 Base-Backbone interact. energy: -1.792 local terms energy: -202.685123 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -60.497 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -596.949129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517152 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.663 local terms energy: -218.802928 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.568 (S_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: 253 Temperature: 1.100000 Total energy: -564.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758417 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -185.141 Base-Backbone interact. energy: -0.750 local terms energy: -197.898217 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 8.740 (S_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: 253 Temperature: 1.150000 Total energy: -503.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270938 (E_RNA) where: Base-Base interactions energy: -322.786 where: short stacking energy: -149.311 Base-Backbone interact. energy: 1.347 local terms energy: -182.831992 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -37.903 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -492.042470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432510 (E_RNA) where: Base-Base interactions energy: -321.701 where: short stacking energy: -144.077 Base-Backbone interact. energy: -2.080 local terms energy: -168.651754 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -37.166 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -444.850849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.850849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.831590 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -150.718 Base-Backbone interact. energy: -1.916 local terms energy: -142.382591 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -32.237 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -359.246419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.501252 (E_RNA) where: Base-Base interactions energy: -221.381 where: short stacking energy: -94.653 Base-Backbone interact. energy: 2.927 local terms energy: -141.046752 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -13.338 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: 253 Temperature: 1.350000 Total energy: -360.166481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.375040 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -83.511 Base-Backbone interact. energy: -1.959 local terms energy: -142.910573 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -14.328 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -701.523351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.523351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.552941 (E_RNA) where: Base-Base interactions energy: -477.851 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.930 local terms energy: -222.771874 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -56.419 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -679.969220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.969220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.512602 (E_RNA) where: Base-Base interactions energy: -460.983 where: short stacking energy: -203.780 Base-Backbone interact. energy: -0.506 local terms energy: -219.023442 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -55.990 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -644.293901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.293901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.662768 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.423 local terms energy: -225.018466 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -65.575 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -616.321082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.321082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.352683 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -201.406 Base-Backbone interact. energy: -1.600 local terms energy: -217.182699 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -56.880 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -524.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320792 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -170.183 Base-Backbone interact. energy: -1.854 local terms energy: -196.289921 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 7.288 (S_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: -498.266170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.266170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898996 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.383 local terms energy: -181.374179 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -35.409 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -495.150358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.701072 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -144.307 Base-Backbone interact. energy: 0.046 local terms energy: -167.692973 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.339 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -457.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292590 (E_RNA) where: Base-Base interactions energy: -283.351 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.571 local terms energy: -173.370386 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -35.032 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -397.723118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973117 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.493 local terms energy: -143.956890 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -20.534 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: 254 Temperature: 1.350000 Total energy: -339.096454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.096454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665761 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -82.332 Base-Backbone interact. energy: -1.452 local terms energy: -135.973296 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -12.730 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -698.921872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.921872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.983757 (E_RNA) where: Base-Base interactions energy: -485.786 where: short stacking energy: -212.586 Base-Backbone interact. energy: -1.772 local terms energy: -211.425711 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -56.382 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -663.430261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.430261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.689465 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -206.827 Base-Backbone interact. energy: -1.640 local terms energy: -216.554775 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -61.115 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -608.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477610 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -204.703 Base-Backbone interact. energy: -0.048 local terms energy: -213.661243 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -65.161 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -587.876782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000058 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -176.773 Base-Backbone interact. energy: 0.622 local terms energy: -202.975945 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -45.786 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -545.039217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286143 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.190 local terms energy: -216.364875 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 7.247 (S_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: 255 Temperature: 1.150000 Total energy: -465.218194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405924 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -151.143 Base-Backbone interact. energy: 0.241 local terms energy: -160.391878 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -29.694 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -497.861333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238381 (E_RNA) where: Base-Base interactions energy: -302.927 where: short stacking energy: -146.380 Base-Backbone interact. energy: -1.950 local terms energy: -193.361078 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -33.040 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -448.070224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.332882 (E_RNA) where: Base-Base interactions energy: -298.275 where: short stacking energy: -141.833 Base-Backbone interact. energy: 1.709 local terms energy: -151.766690 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.001 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -362.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203098 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.442 local terms energy: -135.180321 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -384.807771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384383 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -91.312 Base-Backbone interact. energy: 1.536 local terms energy: -165.257085 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.577 (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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -702.898183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.898183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.108813 (E_RNA) where: Base-Base interactions energy: -483.619 where: short stacking energy: -212.352 Base-Backbone interact. energy: -3.684 local terms energy: -215.806002 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -57.701 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -682.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.639029 (E_RNA) where: Base-Base interactions energy: -457.233 where: short stacking energy: -208.922 Base-Backbone interact. energy: -0.587 local terms energy: -224.819102 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -54.040 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -604.429795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607631 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -178.361 Base-Backbone interact. energy: -0.794 local terms energy: -196.077839 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -43.047 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -580.622725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.622725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704234 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -178.726 Base-Backbone interact. energy: 1.559 local terms energy: -209.491141 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -47.160 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -495.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.987201 (E_RNA) where: Base-Base interactions energy: -331.396 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.393 local terms energy: -164.198652 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -529.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520651 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.443 local terms energy: -184.962237 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 7.922 (S_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: 256 Temperature: 1.200000 Total energy: -476.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.625261 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.350 local terms energy: -188.645933 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -37.799 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -425.398431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.398431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.989474 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -128.080 Base-Backbone interact. energy: -1.569 local terms energy: -160.411699 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -35.036 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -361.998079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.998079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378591 (E_RNA) where: Base-Base interactions energy: -213.475 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.901 local terms energy: -152.003021 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 4.381 (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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -357.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226736 (E_RNA) where: Base-Base interactions energy: -218.669 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.293 local terms energy: -140.265247 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 1.232 (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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -705.155863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.155863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.160445 (E_RNA) where: Base-Base interactions energy: -485.886 where: short stacking energy: -218.131 Base-Backbone interact. energy: -0.703 local terms energy: -218.571389 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -664.454555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.454555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.566174 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -206.265 Base-Backbone interact. energy: -1.985 local terms energy: -214.614538 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -55.055 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -606.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061445 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -185.640 Base-Backbone interact. energy: -2.359 local terms energy: -202.802863 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -572.713129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851495 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.324 local terms energy: -200.810459 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -46.885 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -520.925649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481905 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.416 local terms energy: -183.202338 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.556 (S_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: 257 Temperature: 1.150000 Total energy: -508.655103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809189 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -136.758 Base-Backbone interact. energy: -4.497 local terms energy: -187.464935 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -30.634 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -495.003508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.003508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403691 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -158.500 Base-Backbone interact. energy: 4.321 local terms energy: -183.922595 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 11.400 (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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -395.463332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.463332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.710821 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -125.505 Base-Backbone interact. energy: 1.339 local terms energy: -168.261658 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -28.778 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -394.122847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.677213 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.837 local terms energy: -141.684357 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.554 (S_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: 257 Temperature: 1.350000 Total energy: -330.675049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.675049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.891196 (E_RNA) where: Base-Base interactions energy: -189.675 where: short stacking energy: -91.241 Base-Backbone interact. energy: 0.460 local terms energy: -141.676348 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -5.008 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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -701.515063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.515063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.785245 (E_RNA) where: Base-Base interactions energy: -481.920 where: short stacking energy: -216.893 Base-Backbone interact. energy: -1.113 local terms energy: -218.751868 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -61.088 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -678.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.931578 (E_RNA) where: Base-Base interactions energy: -464.412 where: short stacking energy: -215.929 Base-Backbone interact. energy: -1.021 local terms energy: -213.498314 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -58.882 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -588.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237475 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -170.108 Base-Backbone interact. energy: -1.090 local terms energy: -201.947366 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -47.588 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -573.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488973 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -175.778 Base-Backbone interact. energy: 0.050 local terms energy: -193.469867 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -50.145 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: 258 Temperature: 1.100000 Total energy: -506.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000169 (E_RNA) where: Base-Base interactions energy: -326.113 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.667 local terms energy: -180.220614 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.365 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -476.179322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.179322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985577 (E_RNA) where: Base-Base interactions energy: -311.420 where: short stacking energy: -148.921 Base-Backbone interact. energy: -1.429 local terms energy: -164.135932 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.806 (S_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: 258 Temperature: 1.200000 Total energy: -510.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028543 (E_RNA) where: Base-Base interactions energy: -338.984 where: short stacking energy: -154.719 Base-Backbone interact. energy: -1.117 local terms energy: -178.926775 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 8.710 (S_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: 258 Temperature: 1.250000 Total energy: -386.051358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.927572 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.963 local terms energy: -148.526591 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.876 (S_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: 258 Temperature: 1.300000 Total energy: -399.132895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.132895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.165839 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.485 local terms energy: -148.680698 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -24.381 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -332.766431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242179 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -101.489 Base-Backbone interact. energy: 1.078 local terms energy: -142.872254 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 2.476 (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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -702.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.857910 (E_RNA) where: Base-Base interactions energy: -478.456 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.850 local terms energy: -223.551889 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -60.027 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -673.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.049772 (E_RNA) where: Base-Base interactions energy: -460.056 where: short stacking energy: -200.335 Base-Backbone interact. energy: 1.982 local terms energy: -215.975777 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -57.545 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.041504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374878 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -188.775 Base-Backbone interact. energy: -1.168 local terms energy: -197.179879 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -44.440 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -570.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834176 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -176.810 Base-Backbone interact. energy: -0.849 local terms energy: -205.067276 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -49.715 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -486.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.987259 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.660 local terms energy: -181.490872 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -40.821 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -534.144452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793609 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -165.050 Base-Backbone interact. energy: -1.318 local terms energy: -199.300973 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 8.649 (S_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: 259 Temperature: 1.200000 Total energy: -495.565648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945897 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.680 local terms energy: -178.830353 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -40.991 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -407.342294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.342294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.578187 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.492 local terms energy: -154.497658 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -29.908 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: 259 Temperature: 1.300000 Total energy: -389.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.990399 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -102.115 Base-Backbone interact. energy: 0.972 local terms energy: -158.732925 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -25.269 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -352.539213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308362 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.725 local terms energy: -150.301038 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 6.769 (S_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: 260 Temperature: 0.900000 Total energy: -685.920237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.920237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.054593 (E_RNA) where: Base-Base interactions energy: -463.680 where: short stacking energy: -211.135 Base-Backbone interact. energy: -1.180 local terms energy: -221.194929 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -62.044 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -696.549073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.549073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.593744 (E_RNA) where: Base-Base interactions energy: -470.601 where: short stacking energy: -219.629 Base-Backbone interact. energy: -0.568 local terms energy: -225.424769 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -61.638 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -605.197578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860927 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -181.015 Base-Backbone interact. energy: -1.797 local terms energy: -197.440698 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 2.663 (S_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: 260 Temperature: 1.050000 Total energy: -582.545852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036032 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -203.062 Base-Backbone interact. energy: -0.783 local terms energy: -207.605597 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -60.161 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -545.251161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696900 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -161.235 Base-Backbone interact. energy: -1.239 local terms energy: -196.915730 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 7.446 (S_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: 260 Temperature: 1.150000 Total energy: -492.680329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.680329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.918529 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -146.276 Base-Backbone interact. energy: 0.948 local terms energy: -174.065327 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -40.844 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -487.822521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.005308 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.569 local terms energy: -166.058196 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -35.187 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -379.064789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.313249 (E_RNA) where: Base-Base interactions energy: -226.923 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.837 local terms energy: -151.553555 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -13.147 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -382.535177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.535177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765026 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -107.446 Base-Backbone interact. energy: -1.299 local terms energy: -151.477949 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -14.266 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: 260 Temperature: 1.350000 Total energy: -339.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.533454 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -89.211 Base-Backbone interact. energy: 1.711 local terms energy: -123.571494 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.831 (S_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: 261 Temperature: 0.900000 Total energy: -684.228512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.228512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.392693 (E_RNA) where: Base-Base interactions energy: -465.780 where: short stacking energy: -216.313 Base-Backbone interact. energy: 0.116 local terms energy: -218.729041 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -60.625 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -687.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.279331 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -204.599 Base-Backbone interact. energy: -1.074 local terms energy: -214.790671 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.321 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -609.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939997 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -193.663 Base-Backbone interact. energy: -3.188 local terms energy: -196.279865 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -42.306 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -583.537238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426843 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -201.968 Base-Backbone interact. energy: -2.004 local terms energy: -209.875015 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 8.890 (S_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: 261 Temperature: 1.100000 Total energy: -559.644557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837677 (E_RNA) where: Base-Base interactions energy: -353.832 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.265 local terms energy: -205.740672 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.454 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -506.587298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481615 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -166.960 Base-Backbone interact. energy: -1.735 local terms energy: -179.705765 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 1.894 (S_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: 261 Temperature: 1.200000 Total energy: -480.172819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589902 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.589 local terms energy: -173.628211 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.006 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -405.296463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.296463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.906562 (E_RNA) where: Base-Base interactions energy: -252.680 where: short stacking energy: -113.530 Base-Backbone interact. energy: -1.196 local terms energy: -152.030640 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -25.984 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -379.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696440 (E_RNA) where: Base-Base interactions energy: -239.593 where: short stacking energy: -119.519 Base-Backbone interact. energy: 1.440 local terms energy: -141.543476 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -20.695 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -331.691638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.691638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983202 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.706 local terms energy: -144.420423 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -716.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.766685 (E_RNA) where: Base-Base interactions energy: -493.627 where: short stacking energy: -223.589 Base-Backbone interact. energy: -1.723 local terms energy: -221.416128 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -63.643 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -682.003152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.003152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.391151 (E_RNA) where: Base-Base interactions energy: -462.891 where: short stacking energy: -210.597 Base-Backbone interact. energy: -1.980 local terms energy: -217.520341 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -59.119 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.565776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657231 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.902 local terms energy: -198.896034 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -41.221 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: 262 Temperature: 1.050000 Total energy: -568.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579454 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -188.735 Base-Backbone interact. energy: -1.079 local terms energy: -196.865817 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 7.888 (S_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: 262 Temperature: 1.100000 Total energy: -539.614474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077718 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.734 local terms energy: -190.771437 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.092 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -485.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321784 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -147.530 Base-Backbone interact. energy: 0.109 local terms energy: -187.057146 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -39.066 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -479.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430066 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -171.591 Base-Backbone interact. energy: 0.508 local terms energy: -158.452334 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -42.294 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -393.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.981972 (E_RNA) where: Base-Base interactions energy: -229.642 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.920 local terms energy: -163.420000 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -28.600 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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -368.516835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.432579 (E_RNA) where: Base-Base interactions energy: -216.696 where: short stacking energy: -98.873 Base-Backbone interact. energy: 1.168 local terms energy: -153.904514 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.916 (S_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: 262 Temperature: 1.350000 Total energy: -346.831580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.831580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.340473 (E_RNA) where: Base-Base interactions energy: -208.778 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.753 local terms energy: -137.809174 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -11.846 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -705.084143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.084143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.128179 (E_RNA) where: Base-Base interactions energy: -478.062 where: short stacking energy: -215.601 Base-Backbone interact. energy: -0.975 local terms energy: -226.090237 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -666.409482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.409482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.596698 (E_RNA) where: Base-Base interactions energy: -460.875 where: short stacking energy: -211.625 Base-Backbone interact. energy: -0.539 local terms energy: -205.183159 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -54.823 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: 263 Temperature: 1.000000 Total energy: -591.942672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060702 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -166.729 Base-Backbone interact. energy: -1.086 local terms energy: -195.859683 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -32.226 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -546.230380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334815 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.607 local terms energy: -196.139293 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 8.104 (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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -560.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905372 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.926 local terms energy: -205.386703 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -45.155 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -503.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743096 (E_RNA) where: Base-Base interactions energy: -303.323 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.354 local terms energy: -200.065657 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -41.783 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -466.820920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071741 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -132.427 Base-Backbone interact. energy: -1.989 local terms energy: -176.472795 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -34.040 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: 263 Temperature: 1.250000 Total energy: -394.811352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389356 (E_RNA) where: Base-Base interactions energy: -252.794 where: short stacking energy: -113.999 Base-Backbone interact. energy: -1.895 local terms energy: -140.700306 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -20.435 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -366.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.970244 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -109.742 Base-Backbone interact. energy: -0.137 local terms energy: -138.510160 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -16.169 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -348.515156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.676944 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -102.808 Base-Backbone interact. energy: -1.320 local terms energy: -140.515815 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -12.820 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -710.310293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.310293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.437380 (E_RNA) where: Base-Base interactions energy: -474.118 where: short stacking energy: -205.901 Base-Backbone interact. energy: -0.402 local terms energy: -235.917194 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -61.222 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -672.409994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.409994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.109197 (E_RNA) where: Base-Base interactions energy: -465.056 where: short stacking energy: -210.262 Base-Backbone interact. energy: -0.481 local terms energy: -207.572432 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -58.701 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.989580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133979 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -166.439 Base-Backbone interact. energy: -1.539 local terms energy: -197.799399 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -35.485 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -533.335247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960537 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -155.646 Base-Backbone interact. energy: 0.445 local terms energy: -203.817914 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 8.625 (S_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: 264 Temperature: 1.100000 Total energy: -564.160402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364303 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -177.629 Base-Backbone interact. energy: 1.683 local terms energy: -189.353255 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -46.559 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -477.481936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.607638 (E_RNA) where: Base-Base interactions energy: -300.099 where: short stacking energy: -131.050 Base-Backbone interact. energy: -1.124 local terms energy: -177.384423 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 1.126 (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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -418.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.030579 (E_RNA) where: Base-Base interactions energy: -253.002 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.251 local terms energy: -165.777251 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -31.080 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: 264 Temperature: 1.250000 Total energy: -393.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.511916 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -99.197 Base-Backbone interact. energy: 0.175 local terms energy: -162.409518 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -9.212 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -350.136489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.136489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601005 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -101.269 Base-Backbone interact. energy: -1.040 local terms energy: -147.736050 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.465 (S_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: 264 Temperature: 1.350000 Total energy: -359.627192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.292389 (E_RNA) where: Base-Base interactions energy: -197.341 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.411 local terms energy: -162.540720 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -21.597 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -710.262742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.262742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.355262 (E_RNA) where: Base-Base interactions energy: -493.746 where: short stacking energy: -230.083 Base-Backbone interact. energy: -1.375 local terms energy: -215.234071 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -65.647 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: 265 Temperature: 0.950000 Total energy: -664.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.456550 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -214.092 Base-Backbone interact. energy: -1.223 local terms energy: -216.955343 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -57.538 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -588.385959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459794 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.469 local terms energy: -200.250130 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -33.308 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -552.984184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220020 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -161.922 Base-Backbone interact. energy: -1.111 local terms energy: -188.119740 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -45.572 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -493.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739337 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -144.751 Base-Backbone interact. energy: 2.191 local terms energy: -184.885270 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 7.831 (S_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: -491.037592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.037592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527372 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -145.305 Base-Backbone interact. energy: 1.664 local terms energy: -177.732089 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -38.297 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -419.731900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.606991 (E_RNA) where: Base-Base interactions energy: -253.875 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.568 local terms energy: -166.163506 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -23.464 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -398.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.535987 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -120.306 Base-Backbone interact. energy: 3.242 local terms energy: -156.328039 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.568 (S_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: -358.151886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.151886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.668490 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -106.533 Base-Backbone interact. energy: -1.099 local terms energy: -145.388652 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -18.128 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -364.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.615489 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.983 local terms energy: -166.020205 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -19.645 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -711.713449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.713449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.811339 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -208.776 Base-Backbone interact. energy: -1.310 local terms energy: -236.839120 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -63.787 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -668.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.445269 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -207.417 Base-Backbone interact. energy: -0.833 local terms energy: -224.349033 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -60.458 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -585.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742169 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -178.946 Base-Backbone interact. energy: 3.900 local terms energy: -186.989288 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -33.354 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -571.264701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308429 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -191.288 Base-Backbone interact. energy: -0.240 local terms energy: -193.370818 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -56.536 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: 266 Temperature: 1.100000 Total energy: -518.692124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320234 (E_RNA) where: Base-Base interactions energy: -333.592 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.391 local terms energy: -185.337455 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.825 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -516.123535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277260 (E_RNA) where: Base-Base interactions energy: -343.705 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.796 local terms energy: -179.776381 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 8.154 (S_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: 266 Temperature: 1.200000 Total energy: -411.962718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.962718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.051524 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.519 local terms energy: -154.495284 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -23.406 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -428.406217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.406217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.648420 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -134.698 Base-Backbone interact. energy: 5.864 local terms energy: -185.365672 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.327 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -392.430782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.576213 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -119.458 Base-Backbone interact. energy: -1.536 local terms energy: -159.281597 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -17.095 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -358.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.110116 (E_RNA) where: Base-Base interactions energy: -219.530 where: short stacking energy: -93.028 Base-Backbone interact. energy: -1.094 local terms energy: -138.486110 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.522 (S_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: 267 Temperature: 0.900000 Total energy: -718.398519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.398519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.429537 (E_RNA) where: Base-Base interactions energy: -480.375 where: short stacking energy: -221.296 Base-Backbone interact. energy: -1.430 local terms energy: -236.624101 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -65.862 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -634.773179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.773179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.860843 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -196.422 Base-Backbone interact. energy: -1.700 local terms energy: -212.260801 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -48.996 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -655.216378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.216378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.743771 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -204.986 Base-Backbone interact. energy: -1.728 local terms energy: -214.426663 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 0.527 (S_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: 267 Temperature: 1.050000 Total energy: -608.106145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803405 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -204.824 Base-Backbone interact. energy: -1.495 local terms energy: -220.318526 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -59.462 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -498.796205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.796205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.374540 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.203 local terms energy: -197.829271 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -44.635 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -510.885582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.508467 (E_RNA) where: Base-Base interactions energy: -329.202 where: short stacking energy: -156.934 Base-Backbone interact. energy: -3.768 local terms energy: -187.538634 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 9.623 (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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -427.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.492758 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -129.529 Base-Backbone interact. energy: 0.855 local terms energy: -167.833054 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -27.446 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -413.722095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.722095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.745420 (E_RNA) where: Base-Base interactions energy: -256.552 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.796 local terms energy: -156.397037 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -379.888127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.888127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.972339 (E_RNA) where: Base-Base interactions energy: -224.076 where: short stacking energy: -108.992 Base-Backbone interact. energy: -1.368 local terms energy: -154.529095 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -360.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.598302 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.059 local terms energy: -145.657585 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 1.548 (S_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: 268 Temperature: 0.900000 Total energy: -700.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.848090 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -216.418 Base-Backbone interact. energy: 1.031 local terms energy: -237.863904 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -60.488 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: 268 Temperature: 0.950000 Total energy: -611.888909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.888909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.020091 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -188.332 Base-Backbone interact. energy: -0.943 local terms energy: -203.188905 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -42.056 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -644.232691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.232691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.479187 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -194.687 Base-Backbone interact. energy: -1.638 local terms energy: -220.780428 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -60.488 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -611.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291233 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -181.483 Base-Backbone interact. energy: -0.423 local terms energy: -202.308213 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -47.433 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -517.973248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636976 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.344 local terms energy: -199.175363 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 7.664 (S_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: 268 Temperature: 1.150000 Total energy: -481.720794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792209 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.385 local terms energy: -160.680654 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.724 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: 268 Temperature: 1.200000 Total energy: -442.331858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.331858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.480200 (E_RNA) where: Base-Base interactions energy: -274.405 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.425 local terms energy: -167.649893 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -34.562 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -422.209769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.251454 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -113.656 Base-Backbone interact. energy: 1.613 local terms energy: -169.114978 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -21.298 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: 268 Temperature: 1.300000 Total energy: -382.347333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.347333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411398 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -108.760 Base-Backbone interact. energy: 4.831 local terms energy: -165.401681 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 1.064 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -352.812854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.812854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.997098 (E_RNA) where: Base-Base interactions energy: -209.710 where: short stacking energy: -94.349 Base-Backbone interact. energy: 0.040 local terms energy: -143.326906 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -8.962 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: 269 Temperature: 0.900000 Total energy: -702.911124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.911124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941924 (E_RNA) where: Base-Base interactions energy: -476.684 where: short stacking energy: -206.576 Base-Backbone interact. energy: -0.707 local terms energy: -225.551184 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -59.990 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -644.748909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.748909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883725 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -205.610 Base-Backbone interact. energy: -1.210 local terms energy: -213.554033 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -54.642 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -607.748628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890603 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -166.208 Base-Backbone interact. energy: 0.483 local terms energy: -187.373775 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -596.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471095 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -181.890 Base-Backbone interact. energy: -1.241 local terms energy: -196.852649 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -50.165 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -541.743895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515661 (E_RNA) where: Base-Base interactions energy: -347.843 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.823 local terms energy: -200.850559 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 7.772 (S_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: 269 Temperature: 1.150000 Total energy: -476.992487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150733 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.700 local terms energy: -172.406815 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -37.603 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -459.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382194 (E_RNA) where: Base-Base interactions energy: -292.458 where: short stacking energy: -147.720 Base-Backbone interact. energy: 0.253 local terms energy: -168.176611 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -36.535 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -399.942495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.057746 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -138.085 Base-Backbone interact. energy: -1.177 local terms energy: -141.123397 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -22.331 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -421.423837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.423837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.984984 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.027 local terms energy: -158.427272 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.561 (S_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: 269 Temperature: 1.350000 Total energy: -354.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.724206 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -93.809 Base-Backbone interact. energy: 1.928 local terms energy: -135.917871 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -14.067 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -717.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.286739 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -227.177 Base-Backbone interact. energy: 0.397 local terms energy: -233.180728 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 0.950000 Total energy: -655.433781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.433781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.693260 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -196.314 Base-Backbone interact. energy: 0.411 local terms energy: -225.702709 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -59.432 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -615.429554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.504814 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.468 local terms energy: -196.922567 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -39.196 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -585.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516173 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.782 local terms energy: -211.705535 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -566.615295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890362 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -179.255 Base-Backbone interact. energy: 5.527 local terms energy: -205.976962 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 8.275 (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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -492.759509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.554144 (E_RNA) where: Base-Base interactions energy: -311.930 where: short stacking energy: -158.223 Base-Backbone interact. energy: 4.390 local terms energy: -186.014633 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -37.702 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -455.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.947247 (E_RNA) where: Base-Base interactions energy: -289.099 where: short stacking energy: -148.346 Base-Backbone interact. energy: 3.020 local terms energy: -169.868286 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -27.469 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -388.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.659490 (E_RNA) where: Base-Base interactions energy: -232.220 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.804 local terms energy: -155.635570 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -20.894 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -353.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.592983 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -100.444 Base-Backbone interact. energy: -1.174 local terms energy: -144.983509 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.732 (S_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: 270 Temperature: 1.350000 Total energy: -366.025559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.025559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.602219 (E_RNA) where: Base-Base interactions energy: -234.135 where: short stacking energy: -114.406 Base-Backbone interact. energy: -1.359 local terms energy: -131.108975 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.577 (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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -714.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.213799 (E_RNA) where: Base-Base interactions energy: -482.987 where: short stacking energy: -217.965 Base-Backbone interact. energy: -0.503 local terms energy: -230.724480 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -59.504 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: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -649.904047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.316410 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -187.250 Base-Backbone interact. energy: -2.388 local terms energy: -225.902259 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -48.892 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -644.647289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.647289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.709955 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -195.719 Base-Backbone interact. energy: -1.159 local terms energy: -219.102420 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -59.112 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: 271 Temperature: 1.050000 Total energy: -594.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726826 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.860 local terms energy: -193.886413 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.344 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -551.282392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338054 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.261 local terms energy: -197.165405 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -500.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639109 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -146.448 Base-Backbone interact. energy: -2.718 local terms energy: -181.482078 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -38.488 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -453.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.260313 (E_RNA) where: Base-Base interactions energy: -276.805 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.242 local terms energy: -176.213300 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -37.458 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -380.959795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.959795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.184563 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.953 local terms energy: -147.594103 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -400.002959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.002959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.039977 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.974 local terms energy: -148.880999 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -360.480126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.480126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.763041 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.929 local terms energy: -152.102834 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -18.350 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -722.612541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.612541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.635153 (E_RNA) where: Base-Base interactions energy: -495.780 where: short stacking energy: -210.894 Base-Backbone interact. energy: -1.267 local terms energy: -225.587691 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -58.414 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -666.990026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.990026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.097940 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -211.827 Base-Backbone interact. energy: -1.845 local terms energy: -197.090131 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -656.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.181260 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -206.840 Base-Backbone interact. energy: -1.904 local terms energy: -231.456454 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -60.268 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -595.389938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113882 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -180.724 Base-Backbone interact. energy: 0.223 local terms energy: -213.627859 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -51.170 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -550.467363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934081 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -184.764 Base-Backbone interact. energy: -1.281 local terms energy: -198.073001 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 12.467 (S_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: 272 Temperature: 1.150000 Total energy: -494.012463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.115007 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -144.134 Base-Backbone interact. energy: 1.159 local terms energy: -188.971398 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -432.879589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.879589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.220013 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.067 local terms energy: -156.824736 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -33.646 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -404.306685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.306685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569915 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.944 local terms energy: -163.117852 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -17.409 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -364.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.052134 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.533 local terms energy: -143.251948 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -20.023 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -346.317341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.317341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.661703 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -97.010 Base-Backbone interact. energy: 0.663 local terms energy: -142.627144 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -20.652 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -708.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.717455 (E_RNA) where: Base-Base interactions energy: -479.156 where: short stacking energy: -209.184 Base-Backbone interact. energy: 0.554 local terms energy: -230.115154 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -59.648 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -676.429148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.429148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.450211 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -214.210 Base-Backbone interact. energy: -0.775 local terms energy: -226.131951 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -59.358 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -617.709066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.709066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244367 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -167.287 Base-Backbone interact. energy: 0.479 local terms energy: -209.463356 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -39.659 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450089 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -185.840 Base-Backbone interact. energy: -1.326 local terms energy: -216.808841 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -47.841 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -569.259688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012800 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -198.109 Base-Backbone interact. energy: 1.074 local terms energy: -201.938187 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 8.753 (S_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: 273 Temperature: 1.150000 Total energy: -465.154933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.465701 (E_RNA) where: Base-Base interactions energy: -272.933 where: short stacking energy: -139.677 Base-Backbone interact. energy: 1.124 local terms energy: -193.656984 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -34.294 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: 273 Temperature: 1.200000 Total energy: -426.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.801442 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -114.647 Base-Backbone interact. energy: -1.059 local terms energy: -168.262229 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -381.789163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.789163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.884976 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -120.820 Base-Backbone interact. energy: 0.033 local terms energy: -149.805815 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -23.040 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -386.933195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549725 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -118.512 Base-Backbone interact. energy: 0.046 local terms energy: -147.910069 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.617 (S_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: 273 Temperature: 1.350000 Total energy: -345.793812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.793812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970386 (E_RNA) where: Base-Base interactions energy: -215.577 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.647 local terms energy: -129.746203 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -8.532 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -696.515708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.515708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.568305 (E_RNA) where: Base-Base interactions energy: -479.063 where: short stacking energy: -213.818 Base-Backbone interact. energy: -0.554 local terms energy: -216.951144 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -55.001 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -678.233638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.233638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.241385 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -209.005 Base-Backbone interact. energy: -2.438 local terms energy: -230.461013 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -62.894 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -608.003059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019990 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.104 local terms energy: -203.180689 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917591 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -180.370 Base-Backbone interact. energy: 2.983 local terms energy: -202.696633 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -50.707 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -550.180633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488688 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.857 local terms energy: -191.025523 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 9.308 (S_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: -452.323824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.323824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890261 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.366 local terms energy: -193.409341 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -38.581 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -429.416464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.416464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477640 (E_RNA) where: Base-Base interactions energy: -271.599 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.678 local terms energy: -157.200974 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -26.829 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -419.039579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653083 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -118.962 Base-Backbone interact. energy: 0.132 local terms energy: -152.608374 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -21.335 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -343.936511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.936511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432017 (E_RNA) where: Base-Base interactions energy: -211.103 where: short stacking energy: -94.949 Base-Backbone interact. energy: -1.078 local terms energy: -132.250772 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.496 (S_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: 274 Temperature: 1.350000 Total energy: -354.539276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700126 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -98.875 Base-Backbone interact. energy: -1.305 local terms energy: -139.690247 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -12.751 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -722.427429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.427429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.795669 (E_RNA) where: Base-Base interactions energy: -473.949 where: short stacking energy: -224.595 Base-Backbone interact. energy: -1.879 local terms energy: -246.967994 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -62.796 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -681.111903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.111903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.701269 (E_RNA) where: Base-Base interactions energy: -455.451 where: short stacking energy: -217.677 Base-Backbone interact. energy: -2.344 local terms energy: -223.906419 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -62.326 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -569.436390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896599 (E_RNA) where: Base-Base interactions energy: -368.760 where: short stacking energy: -162.221 Base-Backbone interact. energy: -1.318 local terms energy: -199.818310 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -47.131 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -596.935725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080434 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -197.836 Base-Backbone interact. energy: -0.088 local terms energy: -224.617987 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 8.145 (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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -540.885488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526451 (E_RNA) where: Base-Base interactions energy: -345.345 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.171 local terms energy: -196.010496 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -44.177 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -462.144618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840283 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.927 local terms energy: -166.904005 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.696 (S_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: 275 Temperature: 1.200000 Total energy: -447.090239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194408 (E_RNA) where: Base-Base interactions energy: -271.076 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.566 local terms energy: -175.552597 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -33.242 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -400.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.215747 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.788 local terms energy: -156.804213 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.820 (S_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: 275 Temperature: 1.300000 Total energy: -338.224333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792573 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.872 local terms energy: -139.057438 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.568 (S_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: 275 Temperature: 1.350000 Total energy: -344.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.096083 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -99.490 Base-Backbone interact. energy: -1.670 local terms energy: -129.322007 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -11.717 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -720.838681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.838681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.897556 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -223.531 Base-Backbone interact. energy: -0.742 local terms energy: -233.270666 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -58.171 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -670.259396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.259396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.928899 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -209.176 Base-Backbone interact. energy: -1.102 local terms energy: -224.356609 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -61.016 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.394389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007997 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -176.877 Base-Backbone interact. energy: 1.463 local terms energy: -197.163993 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -41.070 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154393 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -186.085 Base-Backbone interact. energy: -0.633 local terms energy: -201.622842 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 9.145 (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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -569.191208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374910 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -169.788 Base-Backbone interact. energy: -1.305 local terms energy: -201.370726 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -39.608 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -434.545271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.988852 (E_RNA) where: Base-Base interactions energy: -255.961 where: short stacking energy: -124.908 Base-Backbone interact. energy: -1.446 local terms energy: -177.581327 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -30.309 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -444.793726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101957 (E_RNA) where: Base-Base interactions energy: -286.147 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.370 local terms energy: -158.585032 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -28.358 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -380.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.366479 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -107.994 Base-Backbone interact. energy: 0.190 local terms energy: -138.989009 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -18.605 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -373.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292887 (E_RNA) where: Base-Base interactions energy: -212.596 where: short stacking energy: -108.942 Base-Backbone interact. energy: -1.575 local terms energy: -159.122221 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -340.484193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.484193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683805 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.476 local terms energy: -123.298871 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -1.128 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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -706.258073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.258073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.290355 (E_RNA) where: Base-Base interactions energy: -488.440 where: short stacking energy: -209.065 Base-Backbone interact. energy: -1.848 local terms energy: -216.002629 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -665.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.538552 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -199.727 Base-Backbone interact. energy: -0.468 local terms energy: -226.299277 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -55.755 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: 277 Temperature: 1.000000 Total energy: -578.059561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154523 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -177.801 Base-Backbone interact. energy: 0.409 local terms energy: -195.544602 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -44.027 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: 277 Temperature: 1.050000 Total energy: -574.290493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399597 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -191.752 Base-Backbone interact. energy: -1.570 local terms energy: -199.172572 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 10.109 (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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -525.241655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.915849 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -159.303 Base-Backbone interact. energy: -1.061 local terms energy: -181.921589 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.130 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -461.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044769 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.058 local terms energy: -180.412756 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -32.205 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: 277 Temperature: 1.200000 Total energy: -417.247383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.247383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384525 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.674 local terms energy: -160.168448 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -25.907 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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -364.380271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086225 (E_RNA) where: Base-Base interactions energy: -214.177 where: short stacking energy: -115.970 Base-Backbone interact. energy: -1.236 local terms energy: -149.672647 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -24.227 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -397.905705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.905705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.968942 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.680 local terms energy: -146.519753 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -348.546599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.546599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848259 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.880 local terms energy: -143.321679 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 4.302 (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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -704.128192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.128192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.149328 (E_RNA) where: Base-Base interactions energy: -481.044 where: short stacking energy: -216.008 Base-Backbone interact. energy: -1.812 local terms energy: -221.293030 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -679.512249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.512249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.406386 (E_RNA) where: Base-Base interactions energy: -449.689 where: short stacking energy: -213.208 Base-Backbone interact. energy: -4.040 local terms energy: -226.676783 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 0.894 (S_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: 278 Temperature: 1.000000 Total energy: -611.728656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.756245 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.652 local terms energy: -212.609655 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -566.567181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911772 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -171.437 Base-Backbone interact. energy: -1.296 local terms energy: -202.194056 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -40.420 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -504.820472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.914473 (E_RNA) where: Base-Base interactions energy: -312.583 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.806 local terms energy: -191.525144 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -34.205 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -496.593894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035118 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -157.316 Base-Backbone interact. energy: 0.596 local terms energy: -187.718297 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -41.176 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -440.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.031295 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.691 local terms energy: -174.753309 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -34.049 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -397.972284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.972284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.351824 (E_RNA) where: Base-Base interactions energy: -249.735 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.842 local terms energy: -149.459121 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -15.190 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -359.130990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213141 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -102.710 Base-Backbone interact. energy: 0.497 local terms energy: -152.429456 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -361.365937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.801206 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -99.942 Base-Backbone interact. energy: 0.837 local terms energy: -134.472028 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -16.363 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -719.291980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.291980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.301654 (E_RNA) where: Base-Base interactions energy: -485.436 where: short stacking energy: -220.094 Base-Backbone interact. energy: -1.845 local terms energy: -232.020905 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -669.477480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.477480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.490512 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -216.760 Base-Backbone interact. energy: 0.351 local terms energy: -222.924506 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -59.389 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.163383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.497964 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -195.334 Base-Backbone interact. energy: -0.863 local terms energy: -203.403076 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 8.335 (S_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: 279 Temperature: 1.050000 Total energy: -570.627092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762626 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -162.723 Base-Backbone interact. energy: -1.185 local terms energy: -205.567034 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -42.721 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -501.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830271 (E_RNA) where: Base-Base interactions energy: -322.130 where: short stacking energy: -160.909 Base-Backbone interact. energy: -2.701 local terms energy: -176.999304 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -34.982 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: 279 Temperature: 1.150000 Total energy: -457.149051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280346 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.085 local terms energy: -164.398508 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -27.549 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -455.041615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.041615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.108660 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.535 local terms energy: -180.887468 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -37.090 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -386.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.588024 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -119.101 Base-Backbone interact. energy: -1.553 local terms energy: -148.071456 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -19.077 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -381.136943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232150 (E_RNA) where: Base-Base interactions energy: -227.762 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.466 local terms energy: -154.003571 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 1.095 (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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -382.021446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.061306 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -101.508 Base-Backbone interact. energy: 0.166 local terms energy: -151.535042 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -705.052695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.052695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.094525 (E_RNA) where: Base-Base interactions energy: -488.553 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.678 local terms energy: -215.863457 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -59.100 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -680.210223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.210223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.630031 (E_RNA) where: Base-Base interactions energy: -460.371 where: short stacking energy: -228.246 Base-Backbone interact. energy: -1.675 local terms energy: -218.584688 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -59.612 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.946933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954914 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -172.359 Base-Backbone interact. energy: 1.661 local terms energy: -199.224894 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -583.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029460 (E_RNA) where: Base-Base interactions energy: -380.980 where: short stacking energy: -190.756 Base-Backbone interact. energy: -0.457 local terms energy: -210.592283 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 8.615 (S_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: 280 Temperature: 1.100000 Total energy: -524.905744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976739 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -163.787 Base-Backbone interact. energy: -1.865 local terms energy: -173.637686 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -38.030 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: 280 Temperature: 1.150000 Total energy: -513.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031650 (E_RNA) where: Base-Base interactions energy: -324.069 where: short stacking energy: -152.921 Base-Backbone interact. energy: -1.075 local terms energy: -188.888180 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -38.501 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -451.371938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.371938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.593383 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -124.750 Base-Backbone interact. energy: 0.766 local terms energy: -173.162821 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -33.267 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -400.785101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.785101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.045271 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -117.272 Base-Backbone interact. energy: -1.279 local terms energy: -160.197496 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -21.904 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -392.469517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.831477 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -115.172 Base-Backbone interact. energy: 0.668 local terms energy: -151.568221 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.095 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -354.316856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.316856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556521 (E_RNA) where: Base-Base interactions energy: -213.646 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.286 local terms energy: -140.624557 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -14.035 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -722.075480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.075480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.127974 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -214.468 Base-Backbone interact. energy: -0.691 local terms energy: -234.479880 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -659.432048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.432048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593878 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.168 local terms energy: -228.599175 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866404 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -176.058 Base-Backbone interact. energy: -0.318 local terms energy: -203.377231 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -44.269 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -565.511608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753097 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -194.011 Base-Backbone interact. energy: -0.868 local terms energy: -188.497152 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 12.241 (S_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: 281 Temperature: 1.100000 Total energy: -512.656332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.656332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.785148 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -150.069 Base-Backbone interact. energy: -1.556 local terms energy: -194.979520 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -38.016 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -492.309689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.309689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.947345 (E_RNA) where: Base-Base interactions energy: -325.852 where: short stacking energy: -140.693 Base-Backbone interact. energy: -1.877 local terms energy: -165.217754 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.638 (S_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: 281 Temperature: 1.200000 Total energy: -413.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.831930 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -114.863 Base-Backbone interact. energy: 1.081 local terms energy: -172.768110 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -29.360 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -384.029893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.029893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.029893 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.074 local terms energy: -152.284591 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -391.834024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.862378 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -114.635 Base-Backbone interact. energy: -1.039 local terms energy: -143.047342 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -361.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341511 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.329 local terms energy: -129.581224 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -714.543063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.543063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.611623 (E_RNA) where: Base-Base interactions energy: -475.817 where: short stacking energy: -211.154 Base-Backbone interact. energy: -1.056 local terms energy: -237.738137 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -62.057 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -660.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.042702 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -212.614 Base-Backbone interact. energy: -0.498 local terms energy: -229.371637 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -58.942 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -601.062478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822731 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.344 local terms energy: -211.373587 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 8.760 (S_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: 282 Temperature: 1.050000 Total energy: -586.692987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764664 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.387 local terms energy: -192.293786 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -37.890 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -538.438305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.999052 (E_RNA) where: Base-Base interactions energy: -334.108 where: short stacking energy: -164.064 Base-Backbone interact. energy: -1.531 local terms energy: -203.359974 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.561 (S_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: 282 Temperature: 1.150000 Total energy: -465.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.337124 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.936 local terms energy: -170.991789 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -30.853 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -439.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.633458 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.069 local terms energy: -167.946855 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.485 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -377.154617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.154617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387788 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.255 local terms energy: -162.807977 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -14.573 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -372.049754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.232695 (E_RNA) where: Base-Base interactions energy: -236.775 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.676 local terms energy: -134.782062 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -18.646 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: 282 Temperature: 1.350000 Total energy: -356.457405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.457405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.540852 (E_RNA) where: Base-Base interactions energy: -215.497 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.381 local terms energy: -140.663022 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -725.990697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.073171 (E_RNA) where: Base-Base interactions energy: -502.083 where: short stacking energy: -231.782 Base-Backbone interact. energy: -0.883 local terms energy: -223.107253 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -65.989 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -651.857799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.857799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.219136 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -199.784 Base-Backbone interact. energy: -0.671 local terms energy: -225.239091 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -54.166 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -596.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368532 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -188.739 Base-Backbone interact. energy: 0.043 local terms energy: -201.109081 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 8.631 (S_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: 283 Temperature: 1.050000 Total energy: -587.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463420 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -183.576 Base-Backbone interact. energy: -1.514 local terms energy: -199.209339 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -54.660 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -533.917805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751390 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.612 local terms energy: -178.559231 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.834 (S_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: 283 Temperature: 1.150000 Total energy: -437.125778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.125778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388500 (E_RNA) where: Base-Base interactions energy: -269.360 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.551 local terms energy: -167.477734 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -431.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.363812 (E_RNA) where: Base-Base interactions energy: -277.588 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.698 local terms energy: -153.077973 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.461 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -384.097167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.506386 (E_RNA) where: Base-Base interactions energy: -244.702 where: short stacking energy: -121.722 Base-Backbone interact. energy: 0.251 local terms energy: -140.055236 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -24.605 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -382.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.181541 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.432 local terms energy: -153.973596 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -335.441746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.848338 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -101.729 Base-Backbone interact. energy: -1.062 local terms energy: -133.022367 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -727.641513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.641513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.861895 (E_RNA) where: Base-Base interactions energy: -503.133 where: short stacking energy: -225.951 Base-Backbone interact. energy: -0.835 local terms energy: -223.894181 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -62.489 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -678.178388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.178388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.196522 (E_RNA) where: Base-Base interactions energy: -461.274 where: short stacking energy: -215.888 Base-Backbone interact. energy: -1.618 local terms energy: -215.303949 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -601.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921419 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.536 local terms energy: -218.850245 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 9.119 (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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055957 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -180.205 Base-Backbone interact. energy: -1.657 local terms energy: -189.939229 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -41.285 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -536.512584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662111 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.075 local terms energy: -194.309530 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.229 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -456.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215828 (E_RNA) where: Base-Base interactions energy: -287.598 where: short stacking energy: -149.312 Base-Backbone interact. energy: -1.036 local terms energy: -167.581946 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -417.586855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431851 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -110.647 Base-Backbone interact. energy: -1.222 local terms energy: -168.551670 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.845 (S_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: 284 Temperature: 1.250000 Total energy: -369.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.244217 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.966 local terms energy: -125.131405 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -15.425 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -359.605529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.695117 (E_RNA) where: Base-Base interactions energy: -219.838 where: short stacking energy: -106.765 Base-Backbone interact. energy: -1.601 local terms energy: -138.255960 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -21.988 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: 284 Temperature: 1.350000 Total energy: -355.793871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.419121 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -103.011 Base-Backbone interact. energy: -1.754 local terms energy: -135.121250 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -16.103 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -719.139925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.139925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.319043 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -222.698 Base-Backbone interact. energy: 0.355 local terms energy: -230.259856 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -61.455 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: 285 Temperature: 0.950000 Total energy: -675.298470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.298470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.683831 (E_RNA) where: Base-Base interactions energy: -458.729 where: short stacking energy: -218.928 Base-Backbone interact. energy: -2.411 local terms energy: -214.543722 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -57.846 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -601.262979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481022 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -186.150 Base-Backbone interact. energy: -1.043 local terms energy: -215.177777 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 9.218 (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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -578.789576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915667 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -165.197 Base-Backbone interact. energy: 0.075 local terms energy: -203.735038 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -46.051 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -539.448939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046635 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.116 local terms energy: -188.301110 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -41.835 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: 285 Temperature: 1.150000 Total energy: -411.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.978153 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.804 local terms energy: -144.369754 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -30.924 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -455.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598071 (E_RNA) where: Base-Base interactions energy: -282.901 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.230 local terms energy: -173.467133 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -385.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.334572 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.619 local terms energy: -155.909009 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -26.634 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -375.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064946 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -105.072 Base-Backbone interact. energy: -1.453 local terms energy: -162.814719 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -361.031692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.788141 (E_RNA) where: Base-Base interactions energy: -214.239 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.705 local terms energy: -146.844188 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.756 (S_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: 286 Temperature: 0.900000 Total energy: -710.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.958347 (E_RNA) where: Base-Base interactions energy: -491.633 where: short stacking energy: -213.745 Base-Backbone interact. energy: -0.630 local terms energy: -218.695448 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -58.968 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -698.321629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.321629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.350369 (E_RNA) where: Base-Base interactions energy: -467.784 where: short stacking energy: -227.646 Base-Backbone interact. energy: -0.624 local terms energy: -229.941922 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -63.380 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -581.742971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534125 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -187.574 Base-Backbone interact. energy: -0.590 local terms energy: -212.147627 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 9.791 (S_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: 286 Temperature: 1.050000 Total energy: -592.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227098 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -169.597 Base-Backbone interact. energy: -1.599 local terms energy: -195.164681 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -46.342 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -527.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348696 (E_RNA) where: Base-Base interactions energy: -337.185 where: short stacking energy: -147.820 Base-Backbone interact. energy: -1.311 local terms energy: -188.853022 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -433.653578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.653578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881766 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -138.951 Base-Backbone interact. energy: 0.022 local terms energy: -171.630316 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -30.016 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -444.989590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.989590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.353255 (E_RNA) where: Base-Base interactions energy: -280.444 where: short stacking energy: -131.629 Base-Backbone interact. energy: 1.597 local terms energy: -166.506523 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -34.715 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -389.390440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.390440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704837 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.876 local terms energy: -164.621661 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -19.247 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -356.611340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042706 (E_RNA) where: Base-Base interactions energy: -210.385 where: short stacking energy: -107.705 Base-Backbone interact. energy: 0.771 local terms energy: -147.428027 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -13.830 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -360.766584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.766584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.732560 (E_RNA) where: Base-Base interactions energy: -201.030 where: short stacking energy: -102.716 Base-Backbone interact. energy: -1.039 local terms energy: -159.663875 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.966 (S_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: 287 Temperature: 0.900000 Total energy: -704.671346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.671346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.783514 (E_RNA) where: Base-Base interactions energy: -476.853 where: short stacking energy: -219.008 Base-Backbone interact. energy: -2.112 local terms energy: -225.818078 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -64.682 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -672.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.740498 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -209.276 Base-Backbone interact. energy: -0.553 local terms energy: -223.673315 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -56.848 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -575.834110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489081 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -181.119 Base-Backbone interact. energy: 1.431 local terms energy: -206.078050 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 7.655 (S_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: 287 Temperature: 1.050000 Total energy: -576.661420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825736 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.741 local terms energy: -189.383891 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -37.701 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -512.786806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.817552 (E_RNA) where: Base-Base interactions energy: -323.535 where: short stacking energy: -153.356 Base-Backbone interact. energy: 0.249 local terms energy: -189.531250 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -41.612 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -446.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.254767 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.833 local terms energy: -194.115940 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -36.694 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -420.122227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.122227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.465250 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -134.926 Base-Backbone interact. energy: 1.852 local terms energy: -147.525153 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -34.717 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -400.510816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.546857 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.827 local terms energy: -144.788978 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -366.372966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523308 (E_RNA) where: Base-Base interactions energy: -215.445 where: short stacking energy: -88.670 Base-Backbone interact. energy: -0.454 local terms energy: -150.624573 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -17.884 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: 287 Temperature: 1.350000 Total energy: -330.486460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.486460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.594656 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -94.615 Base-Backbone interact. energy: -1.164 local terms energy: -134.800511 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.975 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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -698.521131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.178685 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -221.142 Base-Backbone interact. energy: -0.796 local terms energy: -221.394088 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -59.860 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -667.644103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.644103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.664640 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.656 local terms energy: -226.806147 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -60.359 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.299334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983866 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -181.332 Base-Backbone interact. energy: -0.219 local terms energy: -221.635761 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 6.685 (S_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: 288 Temperature: 1.050000 Total energy: -586.290274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433176 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -163.726 Base-Backbone interact. energy: -1.968 local terms energy: -196.570996 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -34.320 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304463 (E_RNA) where: Base-Base interactions energy: -351.973 where: short stacking energy: -174.168 Base-Backbone interact. energy: -1.981 local terms energy: -185.350094 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -439.988789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.376567 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.400 local terms energy: -166.273360 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -23.968 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -427.418039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.418039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.143163 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.604 local terms energy: -165.085358 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.725 (S_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: 288 Temperature: 1.250000 Total energy: -379.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.426637 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.129 local terms energy: -168.098007 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -23.340 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -381.280272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787669 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -95.266 Base-Backbone interact. energy: -1.131 local terms energy: -157.929710 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 3.507 (S_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: 288 Temperature: 1.350000 Total energy: -360.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.324403 (E_RNA) where: Base-Base interactions energy: -200.784 where: short stacking energy: -89.717 Base-Backbone interact. energy: 0.295 local terms energy: -160.835231 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -709.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.083588 (E_RNA) where: Base-Base interactions energy: -470.246 where: short stacking energy: -215.300 Base-Backbone interact. energy: -1.025 local terms energy: -238.812164 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -64.731 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -660.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.812106 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -205.195 Base-Backbone interact. energy: -1.774 local terms energy: -225.499899 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -62.449 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -621.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.880451 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.884 local terms energy: -225.264795 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 7.604 (S_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: -583.356271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649211 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -173.836 Base-Backbone interact. energy: -1.206 local terms energy: -201.228650 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -43.803 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -492.294950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.684312 (E_RNA) where: Base-Base interactions energy: -320.817 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.212 local terms energy: -171.655646 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -36.729 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -415.803292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.803292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.970511 (E_RNA) where: Base-Base interactions energy: -258.714 where: short stacking energy: -124.431 Base-Backbone interact. energy: 0.219 local terms energy: -157.474936 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -24.353 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -430.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855618 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.949 local terms energy: -169.835874 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.685 (S_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: 289 Temperature: 1.250000 Total energy: -352.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.714395 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.845 local terms energy: -130.061050 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -9.554 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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -372.721213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.721213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365434 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -99.315 Base-Backbone interact. energy: -0.601 local terms energy: -146.818488 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.644 (S_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: 289 Temperature: 1.350000 Total energy: -351.804197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.804197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.288758 (E_RNA) where: Base-Base interactions energy: -200.631 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.397 local terms energy: -155.260574 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 4.485 (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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -700.451029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.451029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.603448 (E_RNA) where: Base-Base interactions energy: -469.502 where: short stacking energy: -210.625 Base-Backbone interact. energy: 1.032 local terms energy: -232.134206 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -61.288 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -691.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.709436 (E_RNA) where: Base-Base interactions energy: -468.920 where: short stacking energy: -221.498 Base-Backbone interact. energy: -1.566 local terms energy: -221.223474 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -55.898 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -611.727992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.816930 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -195.550 Base-Backbone interact. energy: -0.192 local terms energy: -226.049478 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 14.089 (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: 290 Temperature: 1.050000 Total energy: -582.654577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802414 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.939 local terms energy: -208.270070 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -48.700 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -517.814953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.714585 (E_RNA) where: Base-Base interactions energy: -337.684 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.448 local terms energy: -180.582618 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -34.492 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -463.537659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.568706 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -145.771 Base-Backbone interact. energy: 0.172 local terms energy: -177.018320 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -407.123656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.123656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.427032 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.779 local terms energy: -164.851976 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -16.850 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -374.404615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805674 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -111.750 Base-Backbone interact. energy: 0.531 local terms energy: -154.989220 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -16.212 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -377.361186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844765 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.397 local terms energy: -151.823785 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -15.803 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -360.501167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.501167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894050 (E_RNA) where: Base-Base interactions energy: -205.614 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.837 local terms energy: -154.442446 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -17.732 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -706.069336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.118812 (E_RNA) where: Base-Base interactions energy: -483.986 where: short stacking energy: -216.265 Base-Backbone interact. energy: -1.425 local terms energy: -220.707736 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -56.099 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -697.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.674445 (E_RNA) where: Base-Base interactions energy: -474.679 where: short stacking energy: -205.876 Base-Backbone interact. energy: -2.673 local terms energy: -220.322070 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -67.420 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -624.784481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.784481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.544814 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -197.754 Base-Backbone interact. energy: -0.606 local terms energy: -227.637519 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 7.760 (S_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: 291 Temperature: 1.050000 Total energy: -581.333398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397175 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.820 local terms energy: -197.260589 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -44.187 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -532.279783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659200 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.174 local terms energy: -194.970362 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -45.550 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -482.892105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.892105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794945 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -144.280 Base-Backbone interact. energy: -1.292 local terms energy: -177.974903 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.903 (S_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: 291 Temperature: 1.200000 Total energy: -397.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685597 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -121.280 Base-Backbone interact. energy: 1.167 local terms energy: -148.414438 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -370.336646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.473547 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.621 local terms energy: -147.647196 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -21.564 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -349.543059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678150 (E_RNA) where: Base-Base interactions energy: -216.492 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.047 local terms energy: -133.139091 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -8.595 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -365.972272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.989151 (E_RNA) where: Base-Base interactions energy: -211.018 where: short stacking energy: -95.018 Base-Backbone interact. energy: 1.141 local terms energy: -156.111833 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -706.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.224678 (E_RNA) where: Base-Base interactions energy: -489.849 where: short stacking energy: -223.241 Base-Backbone interact. energy: -1.807 local terms energy: -214.568531 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -707.572747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.924391 (E_RNA) where: Base-Base interactions energy: -488.715 where: short stacking energy: -219.663 Base-Backbone interact. energy: -0.886 local terms energy: -218.323366 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -60.665 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -606.131204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316749 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -194.483 Base-Backbone interact. energy: -1.464 local terms energy: -183.458863 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -42.729 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: 292 Temperature: 1.050000 Total energy: -579.613479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737918 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.652 local terms energy: -203.969130 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 7.124 (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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -530.821126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461247 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -177.012 Base-Backbone interact. energy: 0.564 local terms energy: -194.242204 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.709 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -476.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553429 (E_RNA) where: Base-Base interactions energy: -296.226 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.999 local terms energy: -180.327943 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.763 (S_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: 292 Temperature: 1.200000 Total energy: -412.537158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.537158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.991039 (E_RNA) where: Base-Base interactions energy: -256.594 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.203 local terms energy: -156.599984 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -26.566 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -376.715987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.984006 (E_RNA) where: Base-Base interactions energy: -229.279 where: short stacking energy: -108.367 Base-Backbone interact. energy: -1.221 local terms energy: -146.483763 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -382.310210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310210 (E_RNA) where: Base-Base interactions energy: -231.789 where: short stacking energy: -121.898 Base-Backbone interact. energy: 0.128 local terms energy: -150.649690 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -350.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924360 (E_RNA) where: Base-Base interactions energy: -213.401 where: short stacking energy: -115.475 Base-Backbone interact. energy: 1.595 local terms energy: -139.118845 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.658 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -700.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.061854 (E_RNA) where: Base-Base interactions energy: -468.188 where: short stacking energy: -211.023 Base-Backbone interact. energy: -0.157 local terms energy: -231.716053 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -58.072 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -714.372347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.372347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.544038 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -205.531 Base-Backbone interact. energy: -1.885 local terms energy: -241.906518 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -66.654 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -618.657879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.657879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.788368 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -192.114 Base-Backbone interact. energy: -0.274 local terms energy: -202.367604 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.234 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -569.574978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213256 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.901 local terms energy: -204.120759 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 8.638 (S_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: 293 Temperature: 1.100000 Total energy: -502.724026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872197 (E_RNA) where: Base-Base interactions energy: -310.859 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.889 local terms energy: -191.123389 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -41.722 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -480.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470638 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.604 local terms energy: -184.375365 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -36.864 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -416.399073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.399073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.531414 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -126.638 Base-Backbone interact. energy: -1.478 local terms energy: -163.109102 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -21.754 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -415.487563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.487563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.510088 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.044 local terms energy: -170.560960 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -29.908 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -357.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.808346 (E_RNA) where: Base-Base interactions energy: -213.743 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.499 local terms energy: -143.566114 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -13.834 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -329.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.293999 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.128 local terms energy: -128.070893 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -5.477 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: 294 Temperature: 0.900000 Total energy: -721.638362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.638362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184010 (E_RNA) where: Base-Base interactions energy: -498.254 where: short stacking energy: -218.760 Base-Backbone interact. energy: -1.877 local terms energy: -222.053195 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -65.566 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -678.807602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.807602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.916222 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.861 local terms energy: -236.704065 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -64.178 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -604.354094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354094 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -174.671 Base-Backbone interact. energy: -2.597 local terms energy: -192.781472 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -563.625539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376094 (E_RNA) where: Base-Base interactions energy: -372.859 where: short stacking energy: -171.312 Base-Backbone interact. energy: -1.872 local terms energy: -197.644849 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 8.751 (S_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: 294 Temperature: 1.100000 Total energy: -506.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135958 (E_RNA) where: Base-Base interactions energy: -319.767 where: short stacking energy: -167.424 Base-Backbone interact. energy: -1.766 local terms energy: -185.602712 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -41.922 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -501.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.020373 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -169.434 Base-Backbone interact. energy: -1.551 local terms energy: -184.322126 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -46.390 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -425.222580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.222580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.301763 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.266 local terms energy: -160.055618 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -38.966 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: 294 Temperature: 1.250000 Total energy: -400.246101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.349635 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -119.803 Base-Backbone interact. energy: 1.370 local terms energy: -162.248315 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -21.498 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -346.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.374810 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -95.306 Base-Backbone interact. energy: -1.164 local terms energy: -125.728238 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.755 (S_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: 294 Temperature: 1.350000 Total energy: -358.821231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.821231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102045 (E_RNA) where: Base-Base interactions energy: -220.736 where: short stacking energy: -107.856 Base-Backbone interact. energy: 1.044 local terms energy: -139.409745 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -15.982 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -726.555231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.555231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.058812 (E_RNA) where: Base-Base interactions energy: -490.053 where: short stacking energy: -221.364 Base-Backbone interact. energy: -1.079 local terms energy: -235.927282 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -65.791 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -657.056640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.056640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.411672 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -208.440 Base-Backbone interact. energy: -1.329 local terms energy: -212.672677 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -61.698 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: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -607.753242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821512 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -186.807 Base-Backbone interact. energy: -0.648 local terms energy: -198.220779 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.753 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -607.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.340046 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -202.659 Base-Backbone interact. energy: -0.793 local terms energy: -217.861972 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -495.440764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.440764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480729 (E_RNA) where: Base-Base interactions energy: -317.971 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.568 local terms energy: -178.077452 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -33.392 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -480.936138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.250726 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.369 local terms energy: -171.296411 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -32.888 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -411.776278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.858232 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -102.644 Base-Backbone interact. energy: -1.088 local terms energy: -161.704471 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -19.869 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -363.982140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.982140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.248469 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -98.398 Base-Backbone interact. energy: 4.778 local terms energy: -157.624152 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -12.535 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: 295 Temperature: 1.300000 Total energy: -370.790923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.010246 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -114.456 Base-Backbone interact. energy: -1.081 local terms energy: -146.214384 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -29.025 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -378.111099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276893 (E_RNA) where: Base-Base interactions energy: -229.537 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.549 local terms energy: -148.191453 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -21.713 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -732.095055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.095055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.521138 (E_RNA) where: Base-Base interactions energy: -501.336 where: short stacking energy: -223.731 Base-Backbone interact. energy: -1.362 local terms energy: -229.823066 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -66.608 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -672.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.271237 (E_RNA) where: Base-Base interactions energy: -459.788 where: short stacking energy: -209.826 Base-Backbone interact. energy: -0.357 local terms energy: -212.126456 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -54.166 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -616.996625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.996625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.051957 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -181.518 Base-Backbone interact. energy: 0.682 local terms energy: -198.920770 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -43.930 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.226950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603280 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -204.736 Base-Backbone interact. energy: -1.013 local terms energy: -205.253550 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 7.376 (S_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: 296 Temperature: 1.100000 Total energy: -512.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024855 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -168.358 Base-Backbone interact. energy: 0.410 local terms energy: -172.670537 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.817 (S_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: -468.959816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.959816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012857 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -145.928 Base-Backbone interact. energy: 1.306 local terms energy: -169.553661 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -452.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.195088 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.556 local terms energy: -181.892284 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.496 (S_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: 296 Temperature: 1.250000 Total energy: -373.522164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812014 (E_RNA) where: Base-Base interactions energy: -235.928 where: short stacking energy: -116.966 Base-Backbone interact. energy: 0.301 local terms energy: -138.185007 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -15.343 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -376.883575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.477175 (E_RNA) where: Base-Base interactions energy: -226.617 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.729 local terms energy: -150.130402 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -17.873 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -387.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.492001 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -108.825 Base-Backbone interact. energy: -0.245 local terms energy: -149.422484 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.484 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -737.885057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.885057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.356936 (E_RNA) where: Base-Base interactions energy: -507.262 where: short stacking energy: -215.485 Base-Backbone interact. energy: -1.889 local terms energy: -229.205570 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -64.279 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -681.671541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.671541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.870696 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -217.460 Base-Backbone interact. energy: -1.789 local terms energy: -226.591434 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -61.331 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: 297 Temperature: 1.000000 Total energy: -612.961441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.115372 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -173.731 Base-Backbone interact. energy: -1.008 local terms energy: -201.668257 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -44.221 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -593.588902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.588902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480650 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -178.606 Base-Backbone interact. energy: 0.680 local terms energy: -212.358480 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 7.892 (S_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: 297 Temperature: 1.100000 Total energy: -501.126314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.126314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326475 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.671 local terms energy: -194.299608 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.649 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -478.999737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.288192 (E_RNA) where: Base-Base interactions energy: -304.598 where: short stacking energy: -136.082 Base-Backbone interact. energy: -1.474 local terms energy: -173.215967 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -22.856 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -453.873128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.873128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437006 (E_RNA) where: Base-Base interactions energy: -277.597 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.922 local terms energy: -175.918116 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -28.696 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -413.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711516 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.989 local terms energy: -162.479370 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -23.461 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -405.705743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.936494 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -127.230 Base-Backbone interact. energy: 2.176 local terms energy: -152.318702 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -29.510 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: 297 Temperature: 1.350000 Total energy: -338.780491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.780491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093982 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -96.522 Base-Backbone interact. energy: 5.176 local terms energy: -131.115983 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -19.695 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -744.491099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.491099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.893639 (E_RNA) where: Base-Base interactions energy: -509.369 where: short stacking energy: -220.112 Base-Backbone interact. energy: -1.457 local terms energy: -234.068364 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -63.883 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -690.760123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.760123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.949906 (E_RNA) where: Base-Base interactions energy: -473.768 where: short stacking energy: -210.903 Base-Backbone interact. energy: -1.106 local terms energy: -216.075906 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -62.061 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -605.344203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496579 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.647 local terms energy: -203.855588 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -52.219 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -599.286602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922734 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -192.253 Base-Backbone interact. energy: -2.107 local terms energy: -215.737911 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 13.636 (S_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: 298 Temperature: 1.100000 Total energy: -492.858046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.858046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.943118 (E_RNA) where: Base-Base interactions energy: -313.931 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.349 local terms energy: -178.663202 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -28.901 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: 298 Temperature: 1.150000 Total energy: -477.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000224 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.885 local terms energy: -174.988412 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -424.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.324410 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.414 local terms energy: -164.578701 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -23.632 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -385.080834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.585058 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -99.764 Base-Backbone interact. energy: -1.681 local terms energy: -151.853857 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -15.308 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -368.015999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.015999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519334 (E_RNA) where: Base-Base interactions energy: -205.310 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.143 local terms energy: -163.065650 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -16.968 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -397.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264468 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -114.090 Base-Backbone interact. energy: 0.522 local terms energy: -156.967601 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -24.204 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -723.596546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.596546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.001832 (E_RNA) where: Base-Base interactions energy: -485.048 where: short stacking energy: -219.463 Base-Backbone interact. energy: -1.300 local terms energy: -237.653927 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -65.047 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -706.487927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.487927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.761223 (E_RNA) where: Base-Base interactions energy: -476.492 where: short stacking energy: -193.073 Base-Backbone interact. energy: -2.214 local terms energy: -228.054556 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -60.833 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -616.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658703 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.693 local terms energy: -209.332541 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -533.899035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.997766 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -171.847 Base-Backbone interact. energy: 0.341 local terms energy: -193.872342 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 9.099 (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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -527.240871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.591501 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.359 local terms energy: -198.943632 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -47.230 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -479.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.707469 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -139.389 Base-Backbone interact. energy: -1.192 local terms energy: -182.159390 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -428.674291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.674291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774409 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -124.483 Base-Backbone interact. energy: 0.010 local terms energy: -169.312119 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -376.709220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.709220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053750 (E_RNA) where: Base-Base interactions energy: -228.414 where: short stacking energy: -112.667 Base-Backbone interact. energy: -1.339 local terms energy: -147.301024 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -16.555 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -369.772528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548554 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -117.249 Base-Backbone interact. energy: 0.681 local terms energy: -143.671995 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.554 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -352.597164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.597164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.924640 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.341 local terms energy: -133.410624 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -7.363 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -713.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.673797 (E_RNA) where: Base-Base interactions energy: -486.581 where: short stacking energy: -211.736 Base-Backbone interact. energy: -1.879 local terms energy: -225.214359 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -60.484 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -705.753713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.753713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.530375 (E_RNA) where: Base-Base interactions energy: -477.288 where: short stacking energy: -222.077 Base-Backbone interact. energy: -1.537 local terms energy: -227.704663 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 0.777 (S_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: -610.516413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741508 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -180.693 Base-Backbone interact. energy: -1.646 local terms energy: -196.681160 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -39.212 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -538.119278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350184 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.515 local terms energy: -196.846701 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 7.231 (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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -513.608350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287132 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.701 local terms energy: -172.353012 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -37.193 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -458.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.797180 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -131.150 Base-Backbone interact. energy: -1.669 local terms energy: -194.361640 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.825 (S_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: 300 Temperature: 1.200000 Total energy: -402.625510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.625510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167073 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.814 local terms energy: -161.936606 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -29.156 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -449.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.893032 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.627 local terms energy: -176.779959 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -33.830 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: 300 Temperature: 1.300000 Total energy: -367.324321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.324321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132395 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.486 local terms energy: -158.576449 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 2.808 (S_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: 300 Temperature: 1.350000 Total energy: -335.475388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.475388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704319 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -87.290 Base-Backbone interact. energy: -1.169 local terms energy: -132.357692 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -731.567275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.567275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.568860 (E_RNA) where: Base-Base interactions energy: -484.858 where: short stacking energy: -207.056 Base-Backbone interact. energy: -2.782 local terms energy: -243.927992 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -706.722037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.722037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.151882 (E_RNA) where: Base-Base interactions energy: -473.988 where: short stacking energy: -205.726 Base-Backbone interact. energy: -1.242 local terms energy: -231.921802 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -65.100 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -603.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206810 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -180.950 Base-Backbone interact. energy: -2.002 local terms energy: -205.298722 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -44.080 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: 301 Temperature: 1.050000 Total energy: -555.354176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199030 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -173.244 Base-Backbone interact. energy: 1.192 local terms energy: -193.130947 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 7.845 (S_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: 301 Temperature: 1.100000 Total energy: -534.124075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.248445 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -156.916 Base-Backbone interact. energy: -1.710 local terms energy: -185.104818 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -44.654 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: 301 Temperature: 1.150000 Total energy: -436.649433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.649433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.967327 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.409 local terms energy: -170.397201 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -26.482 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -399.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.184874 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.517 local terms energy: -148.152893 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.635 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -426.624389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.850667 (E_RNA) where: Base-Base interactions energy: -272.509 where: short stacking energy: -113.968 Base-Backbone interact. energy: 0.072 local terms energy: -154.413791 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -32.115 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -362.689930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.150509 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -111.618 Base-Backbone interact. energy: -3.525 local terms energy: -139.537064 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -21.223 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -351.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.426935 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -108.177 Base-Backbone interact. energy: 0.904 local terms energy: -135.229375 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.696 (S_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: 302 Temperature: 0.900000 Total energy: -723.692548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.692548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.761945 (E_RNA) where: Base-Base interactions energy: -497.962 where: short stacking energy: -219.196 Base-Backbone interact. energy: -0.964 local terms energy: -224.836147 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -66.907 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -700.838108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.838108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.106567 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -213.297 Base-Backbone interact. energy: -2.488 local terms energy: -226.608566 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -63.896 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -603.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875505 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.247 local terms energy: -208.590136 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -39.826 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -563.964788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207586 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -192.142 Base-Backbone interact. energy: -0.955 local terms energy: -187.285833 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 7.243 (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: 302 Temperature: 1.100000 Total energy: -544.855856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939609 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -169.861 Base-Backbone interact. energy: 1.872 local terms energy: -194.979725 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 1.084 (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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -478.424268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494229 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.592 local terms energy: -185.995994 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -29.692 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -432.112721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.304743 (E_RNA) where: Base-Base interactions energy: -258.556 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.484 local terms energy: -173.264256 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -24.335 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -456.430693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.430693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.526403 (E_RNA) where: Base-Base interactions energy: -295.896 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.488 local terms energy: -160.143241 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -388.684180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454435 (E_RNA) where: Base-Base interactions energy: -228.032 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.162 local terms energy: -162.260631 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 1.770 (S_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: -386.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025388 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.272 local terms energy: -152.721474 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -25.662 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -732.011907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.011907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.037427 (E_RNA) where: Base-Base interactions energy: -489.945 where: short stacking energy: -213.878 Base-Backbone interact. energy: -0.623 local terms energy: -241.469392 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -68.111 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -687.564289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.564289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.619961 (E_RNA) where: Base-Base interactions energy: -466.052 where: short stacking energy: -203.802 Base-Backbone interact. energy: -0.896 local terms energy: -220.672632 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -61.125 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: 303 Temperature: 1.000000 Total energy: -616.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.903690 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -190.460 Base-Backbone interact. energy: 0.003 local terms energy: -213.257589 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -49.285 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: 303 Temperature: 1.050000 Total energy: -598.757730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.757730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064778 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -194.919 Base-Backbone interact. energy: -2.083 local terms energy: -200.351785 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.344 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -513.932126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.932126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851996 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.317 local terms energy: -171.305887 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 7.920 (S_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: -483.959383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.959383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060125 (E_RNA) where: Base-Base interactions energy: -314.592 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.853 local terms energy: -168.614825 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -33.304 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -423.676950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.676950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.086072 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -121.913 Base-Backbone interact. energy: 0.440 local terms energy: -170.382155 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -21.759 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -409.749049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.749049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.609374 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.419 local terms energy: -145.860342 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.860 (S_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: 303 Temperature: 1.300000 Total energy: -436.254925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833315 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -128.763 Base-Backbone interact. energy: 1.727 local terms energy: -165.172538 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -29.942 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -387.967568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310884 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.943 local terms energy: -155.070594 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 1.343 (S_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: 304 Temperature: 0.900000 Total energy: -746.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.038719 (E_RNA) where: Base-Base interactions energy: -522.809 where: short stacking energy: -232.282 Base-Backbone interact. energy: -1.332 local terms energy: -222.897726 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -67.399 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -688.990585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.990585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.114723 (E_RNA) where: Base-Base interactions energy: -473.198 where: short stacking energy: -210.413 Base-Backbone interact. energy: -2.264 local terms energy: -213.652727 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -65.148 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -600.257348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639498 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -163.326 Base-Backbone interact. energy: -1.785 local terms energy: -207.734487 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -45.652 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -579.800713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937685 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.682 local terms energy: -197.281722 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -549.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497785 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.865 local terms energy: -188.116178 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 8.773 (S_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: 304 Temperature: 1.150000 Total energy: -446.463834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.554772 (E_RNA) where: Base-Base interactions energy: -278.544 where: short stacking energy: -144.005 Base-Backbone interact. energy: -1.083 local terms energy: -166.927179 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -33.772 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -438.026633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.026633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.464550 (E_RNA) where: Base-Base interactions energy: -265.582 where: short stacking energy: -123.150 Base-Backbone interact. energy: 1.316 local terms energy: -174.198171 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -29.824 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -384.903503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.903503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934695 (E_RNA) where: Base-Base interactions energy: -242.377 where: short stacking energy: -114.071 Base-Backbone interact. energy: 6.673 local terms energy: -149.230566 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -17.460 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -428.736550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.736550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138638 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.935 local terms energy: -167.719027 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -29.118 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -362.296224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.296224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.851430 (E_RNA) where: Base-Base interactions energy: -216.001 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.515 local terms energy: -146.335289 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.301 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -704.152264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.774926 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -209.122 Base-Backbone interact. energy: -2.469 local terms energy: -220.718264 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -59.868 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -691.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.022299 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -215.829 Base-Backbone interact. energy: -1.974 local terms energy: -228.775222 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -60.373 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: 305 Temperature: 1.000000 Total energy: -603.950748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066181 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -184.558 Base-Backbone interact. energy: -1.418 local terms energy: -188.064834 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.600 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -570.988211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502584 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.750 local terms energy: -199.168391 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.437 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -536.451871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.451871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410079 (E_RNA) where: Base-Base interactions energy: -352.042 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.929 local terms energy: -190.439510 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 6.958 (S_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: 305 Temperature: 1.150000 Total energy: -496.085924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.531779 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -151.481 Base-Backbone interact. energy: -1.017 local terms energy: -163.876327 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -20.906 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -436.907563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.282322 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.641 local terms energy: -154.541052 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -28.466 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -419.694987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.694987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.991681 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -122.408 Base-Backbone interact. energy: 0.461 local terms energy: -165.800574 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -25.344 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -373.277349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595231 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -119.730 Base-Backbone interact. energy: 1.122 local terms energy: -145.358038 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -23.810 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -347.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.067346 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -94.697 Base-Backbone interact. energy: -1.075 local terms energy: -134.123024 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -13.799 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -714.745914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.745914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.570534 (E_RNA) where: Base-Base interactions energy: -487.275 where: short stacking energy: -220.232 Base-Backbone interact. energy: -0.667 local terms energy: -227.628048 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.825 (S_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: 306 Temperature: 0.950000 Total energy: -694.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.632544 (E_RNA) where: Base-Base interactions energy: -473.276 where: short stacking energy: -218.600 Base-Backbone interact. energy: -1.241 local terms energy: -220.115032 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -58.969 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -600.382710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779687 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -185.705 Base-Backbone interact. energy: -0.956 local terms energy: -219.188640 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -52.728 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -607.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288568 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -170.752 Base-Backbone interact. energy: 0.694 local terms energy: -193.963230 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.736 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -503.297341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848198 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -148.385 Base-Backbone interact. energy: -1.697 local terms energy: -179.398418 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -37.625 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -528.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800177 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.609 local terms energy: -181.516354 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 8.808 (S_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: 306 Temperature: 1.200000 Total energy: -467.189846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866212 (E_RNA) where: Base-Base interactions energy: -287.572 where: short stacking energy: -116.780 Base-Backbone interact. energy: 2.558 local terms energy: -182.851864 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -32.367 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -415.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.368677 (E_RNA) where: Base-Base interactions energy: -267.961 where: short stacking energy: -136.114 Base-Backbone interact. energy: -1.096 local terms energy: -146.311018 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -27.530 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -360.807575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.807575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.971057 (E_RNA) where: Base-Base interactions energy: -213.565 where: short stacking energy: -114.206 Base-Backbone interact. energy: 0.202 local terms energy: -147.607236 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -24.934 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -342.342876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.518752 (E_RNA) where: Base-Base interactions energy: -216.008 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.293 local terms energy: -126.217643 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -12.790 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -717.503065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.503065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.159019 (E_RNA) where: Base-Base interactions energy: -485.387 where: short stacking energy: -215.236 Base-Backbone interact. energy: -1.084 local terms energy: -231.688625 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -69.582 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -685.582290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.582290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.603846 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -207.300 Base-Backbone interact. energy: -1.477 local terms energy: -224.646287 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -613.911038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.273013 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.658 local terms energy: -213.646900 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -52.117 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -584.123246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299204 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -171.535 Base-Backbone interact. energy: -1.170 local terms energy: -205.972957 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -41.097 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -485.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436720 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -130.470 Base-Backbone interact. energy: -1.192 local terms energy: -186.398563 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.922 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -493.466332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616611 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -146.006 Base-Backbone interact. energy: -1.016 local terms energy: -185.793570 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -37.698 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -514.351890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263897 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -150.837 Base-Backbone interact. energy: -1.087 local terms energy: -182.528659 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 8.912 (S_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: -389.427494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615049 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -107.475 Base-Backbone interact. energy: 1.438 local terms energy: -152.902083 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -18.231 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -393.294893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.294893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.342136 (E_RNA) where: Base-Base interactions energy: -234.449 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.918 local terms energy: -157.975099 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -340.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.206756 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -98.373 Base-Backbone interact. energy: -1.334 local terms energy: -149.567795 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -707.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.849338 (E_RNA) where: Base-Base interactions energy: -482.699 where: short stacking energy: -210.334 Base-Backbone interact. energy: 1.421 local terms energy: -226.571312 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -60.879 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: 308 Temperature: 0.950000 Total energy: -677.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.481969 (E_RNA) where: Base-Base interactions energy: -463.451 where: short stacking energy: -211.917 Base-Backbone interact. energy: -2.260 local terms energy: -211.771315 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -59.008 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -638.361730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.361730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.649924 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -205.534 Base-Backbone interact. energy: 0.201 local terms energy: -220.405187 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -55.869 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -597.615002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.848422 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -187.848 Base-Backbone interact. energy: 1.533 local terms energy: -208.126656 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -55.848 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -504.373164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440607 (E_RNA) where: Base-Base interactions energy: -326.434 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.780 local terms energy: -177.226508 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -29.091 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -477.005378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062110 (E_RNA) where: Base-Base interactions energy: -294.746 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.475 local terms energy: -181.840824 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.727 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -500.338975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690450 (E_RNA) where: Base-Base interactions energy: -344.458 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.190 local terms energy: -164.042769 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 8.351 (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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -382.303554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.303554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327951 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -96.210 Base-Backbone interact. energy: 1.488 local terms energy: -163.225679 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -23.385 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -383.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883446 (E_RNA) where: Base-Base interactions energy: -231.589 where: short stacking energy: -112.277 Base-Backbone interact. energy: -1.550 local terms energy: -150.744935 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -341.029636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.029636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.446532 (E_RNA) where: Base-Base interactions energy: -203.814 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.415 local terms energy: -137.218325 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -14.929 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -707.094897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.094897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.911782 (E_RNA) where: Base-Base interactions energy: -475.780 where: short stacking energy: -213.457 Base-Backbone interact. energy: -0.842 local terms energy: -231.289989 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.817 (S_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: 309 Temperature: 0.950000 Total energy: -688.582149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.582149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.631980 (E_RNA) where: Base-Base interactions energy: -458.371 where: short stacking energy: -216.159 Base-Backbone interact. energy: 0.288 local terms energy: -230.548354 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -67.560 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -620.828783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.828783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.168137 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -203.246 Base-Backbone interact. energy: -0.933 local terms energy: -205.231650 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -51.623 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293477 (E_RNA) where: Base-Base interactions energy: -386.909 where: short stacking energy: -173.552 Base-Backbone interact. energy: -1.130 local terms energy: -197.254530 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -46.519 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -478.321116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.321116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.502302 (E_RNA) where: Base-Base interactions energy: -302.726 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.662 local terms energy: -175.115038 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -32.495 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -534.827789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.827789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968175 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.352 local terms energy: -195.713500 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -470.917588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.917588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032487 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.179 local terms energy: -184.690004 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -430.509118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.649708 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.141 local terms energy: -164.417818 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.591 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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -352.668420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.734267 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.774 local terms energy: -133.896332 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -7.286 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -350.375214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.375214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.481716 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -95.832 Base-Backbone interact. energy: -1.273 local terms energy: -137.293398 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -16.690 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -728.627447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.627447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.002468 (E_RNA) where: Base-Base interactions energy: -497.826 where: short stacking energy: -223.376 Base-Backbone interact. energy: -1.234 local terms energy: -229.942934 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -65.005 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -680.984164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.984164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.620999 (E_RNA) where: Base-Base interactions energy: -455.331 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.810 local terms energy: -225.479941 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -62.113 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: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -616.277931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508364 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -180.119 Base-Backbone interact. energy: -0.414 local terms energy: -201.465324 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -572.348649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463869 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.192 local terms energy: -192.223729 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -42.360 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -532.458392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360325 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.825 local terms energy: -194.327587 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 6.902 (S_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: 310 Temperature: 1.150000 Total energy: -484.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.918661 (E_RNA) where: Base-Base interactions energy: -301.965 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.133 local terms energy: -182.821133 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -464.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.043044 (E_RNA) where: Base-Base interactions energy: -302.407 where: short stacking energy: -136.113 Base-Backbone interact. energy: 3.348 local terms energy: -165.983722 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.307 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -407.350153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.583711 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -132.768 Base-Backbone interact. energy: 0.625 local terms energy: -146.499691 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -24.378 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -373.627584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.627584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813172 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -108.742 Base-Backbone interact. energy: -0.443 local terms energy: -150.673353 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -12.144 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -339.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891378 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.964 local terms energy: -137.862728 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 7.520 (S_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: 311 Temperature: 0.900000 Total energy: -729.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.795724 (E_RNA) where: Base-Base interactions energy: -490.801 where: short stacking energy: -214.667 Base-Backbone interact. energy: -2.132 local terms energy: -236.862828 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -65.796 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -677.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.395326 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -206.340 Base-Backbone interact. energy: -0.928 local terms energy: -228.301966 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -60.374 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -631.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.506754 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -198.799 Base-Backbone interact. energy: -1.430 local terms energy: -199.348506 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -45.474 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -584.787544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126135 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -180.750 Base-Backbone interact. energy: -0.235 local terms energy: -221.668391 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -51.775 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -542.199334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919431 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.617 local terms energy: -194.135833 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -506.499707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.499707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.724465 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.617 local terms energy: -190.311304 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.218 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: 311 Temperature: 1.200000 Total energy: -448.605852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.605852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.605852 (E_RNA) where: Base-Base interactions energy: -276.217 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.233 local terms energy: -172.156134 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -423.961643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.961643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.336252 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -128.346 Base-Backbone interact. energy: -1.036 local terms energy: -161.229867 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -30.820 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -374.499966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.499966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.622906 (E_RNA) where: Base-Base interactions energy: -221.052 where: short stacking energy: -113.310 Base-Backbone interact. energy: -1.315 local terms energy: -152.255402 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -18.200 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -369.283278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782340 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.119 local terms energy: -156.599299 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -21.966 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -725.679847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.679847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.988167 (E_RNA) where: Base-Base interactions energy: -500.124 where: short stacking energy: -217.360 Base-Backbone interact. energy: -1.441 local terms energy: -224.422773 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -65.445 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -688.358389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.358389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.525620 (E_RNA) where: Base-Base interactions energy: -461.999 where: short stacking energy: -211.095 Base-Backbone interact. energy: -1.422 local terms energy: -225.104786 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -61.853 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -619.570930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.570930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181480 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -200.909 Base-Backbone interact. energy: -1.235 local terms energy: -216.068524 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -59.712 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -596.852547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928742 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -185.498 Base-Backbone interact. energy: -1.772 local terms energy: -186.771043 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.751 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.987274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413940 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.450 local terms energy: -197.459048 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 8.427 (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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -464.641565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.641565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658409 (E_RNA) where: Base-Base interactions energy: -307.168 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.842 local terms energy: -158.332442 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -29.525 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -477.681282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148469 (E_RNA) where: Base-Base interactions energy: -311.621 where: short stacking energy: -150.483 Base-Backbone interact. energy: -1.445 local terms energy: -165.081835 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.380 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -390.383799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.383799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654982 (E_RNA) where: Base-Base interactions energy: -235.806 where: short stacking energy: -121.358 Base-Backbone interact. energy: 2.690 local terms energy: -157.539686 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -17.562 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: 312 Temperature: 1.300000 Total energy: -393.377139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.377139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687252 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -108.330 Base-Backbone interact. energy: -1.131 local terms energy: -173.171322 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -377.550269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.550269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036113 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.004 local terms energy: -153.367823 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -24.658 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -722.869678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.869678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.432652 (E_RNA) where: Base-Base interactions energy: -485.302 where: short stacking energy: -223.068 Base-Backbone interact. energy: -1.333 local terms energy: -236.798126 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -68.016 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -700.839864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.839864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.891491 (E_RNA) where: Base-Base interactions energy: -471.507 where: short stacking energy: -222.474 Base-Backbone interact. energy: -1.175 local terms energy: -228.210195 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -64.240 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -587.078327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293710 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.600 local terms energy: -202.810345 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -42.913 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -593.167121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.868807 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -182.770 Base-Backbone interact. energy: -1.824 local terms energy: -217.393735 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 13.702 (S_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: 313 Temperature: 1.100000 Total energy: -571.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933051 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -164.633 Base-Backbone interact. energy: -1.604 local terms energy: -183.590483 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.663 (S_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: 313 Temperature: 1.150000 Total energy: -504.485112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661655 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -150.475 Base-Backbone interact. energy: -1.484 local terms energy: -185.931587 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -40.176 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -449.106529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.106529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.229348 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -125.279 Base-Backbone interact. energy: 2.385 local terms energy: -180.239075 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -29.027 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -432.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.186511 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.639 local terms energy: -170.221089 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -38.950 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -368.629814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973354 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -80.938 Base-Backbone interact. energy: 0.417 local terms energy: -159.726290 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -23.101 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -363.706387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102429 (E_RNA) where: Base-Base interactions energy: -212.581 where: short stacking energy: -89.977 Base-Backbone interact. energy: -1.391 local terms energy: -150.130563 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -15.544 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -718.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.693602 (E_RNA) where: Base-Base interactions energy: -487.248 where: short stacking energy: -217.596 Base-Backbone interact. energy: -1.984 local terms energy: -229.461470 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -66.595 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -695.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.061228 (E_RNA) where: Base-Base interactions energy: -474.678 where: short stacking energy: -228.774 Base-Backbone interact. energy: -0.744 local terms energy: -219.639398 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.196152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.196152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219087 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -194.093 Base-Backbone interact. energy: -0.312 local terms energy: -201.244390 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -601.735555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610567 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -197.056 Base-Backbone interact. energy: -0.220 local terms energy: -206.913652 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 8.875 (S_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: 314 Temperature: 1.100000 Total energy: -594.393634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576418 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -161.102 Base-Backbone interact. energy: -1.500 local terms energy: -191.235053 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -41.273 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -468.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.434114 (E_RNA) where: Base-Base interactions energy: -296.279 where: short stacking energy: -143.926 Base-Backbone interact. energy: 0.284 local terms energy: -172.438995 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -30.761 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -461.069974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.069974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136414 (E_RNA) where: Base-Base interactions energy: -287.849 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.940 local terms energy: -173.347028 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.066 (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: 314 Temperature: 1.250000 Total energy: -364.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.687378 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -101.555 Base-Backbone interact. energy: -0.226 local terms energy: -146.476037 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -388.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.948923 (E_RNA) where: Base-Base interactions energy: -232.812 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.745 local terms energy: -156.392532 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 1.792 (S_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: 314 Temperature: 1.350000 Total energy: -349.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966915 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -102.231 Base-Backbone interact. energy: 2.729 local terms energy: -147.267925 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -18.674 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -731.212641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.212641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.627740 (E_RNA) where: Base-Base interactions energy: -489.738 where: short stacking energy: -222.282 Base-Backbone interact. energy: -1.181 local terms energy: -240.709059 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -67.153 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -701.451507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.451507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.594993 (E_RNA) where: Base-Base interactions energy: -463.523 where: short stacking energy: -217.649 Base-Backbone interact. energy: -0.535 local terms energy: -237.537593 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -63.356 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: 315 Temperature: 1.000000 Total energy: -588.409649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897243 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -182.767 Base-Backbone interact. energy: 0.423 local terms energy: -208.569757 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.706 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -597.953157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163530 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -187.754 Base-Backbone interact. energy: -0.043 local terms energy: -210.898206 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 10.210 (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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -604.487721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673864 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.889 local terms energy: -188.916250 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.384 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -472.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.775983 (E_RNA) where: Base-Base interactions energy: -288.580 where: short stacking energy: -148.002 Base-Backbone interact. energy: -1.261 local terms energy: -182.935417 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -32.375 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: 315 Temperature: 1.200000 Total energy: -468.398916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.398916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496758 (E_RNA) where: Base-Base interactions energy: -295.355 where: short stacking energy: -138.994 Base-Backbone interact. energy: 0.428 local terms energy: -173.569214 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -31.598 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -373.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042768 (E_RNA) where: Base-Base interactions energy: -230.112 where: short stacking energy: -106.301 Base-Backbone interact. energy: 1.608 local terms energy: -145.538529 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -19.335 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -374.005672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.005672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.613975 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -121.162 Base-Backbone interact. energy: -1.650 local terms energy: -133.857254 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.608 (S_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: 315 Temperature: 1.350000 Total energy: -337.288359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361730 (E_RNA) where: Base-Base interactions energy: -199.728 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.535 local terms energy: -138.098851 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -738.220556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.220556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.436123 (E_RNA) where: Base-Base interactions energy: -513.596 where: short stacking energy: -227.198 Base-Backbone interact. energy: 1.143 local terms energy: -225.982569 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -67.536 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -698.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.734954 (E_RNA) where: Base-Base interactions energy: -484.008 where: short stacking energy: -226.504 Base-Backbone interact. energy: -1.514 local terms energy: -213.212413 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -67.127 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: 316 Temperature: 1.000000 Total energy: -618.606985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.875335 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.488 local terms energy: -203.888018 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 8.268 (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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -569.003710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.337092 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -165.575 Base-Backbone interact. energy: -1.243 local terms energy: -192.674496 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -41.614 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -649.110274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.110274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.203032 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -195.994 Base-Backbone interact. energy: -0.144 local terms energy: -195.612515 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.913 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -491.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483384 (E_RNA) where: Base-Base interactions energy: -321.038 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.729 local terms energy: -169.716974 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -35.623 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: 316 Temperature: 1.200000 Total energy: -466.854316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096521 (E_RNA) where: Base-Base interactions energy: -297.187 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.655 local terms energy: -169.254592 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -37.361 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -381.346369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.346369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595459 (E_RNA) where: Base-Base interactions energy: -213.201 where: short stacking energy: -108.577 Base-Backbone interact. energy: 1.420 local terms energy: -169.814521 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -28.177 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: 316 Temperature: 1.300000 Total energy: -370.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047070 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -118.092 Base-Backbone interact. energy: -1.004 local terms energy: -135.145705 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -19.144 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -370.373321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.611693 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -102.256 Base-Backbone interact. energy: -2.869 local terms energy: -142.849806 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -14.181 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -721.160940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.160940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.557109 (E_RNA) where: Base-Base interactions energy: -488.655 where: short stacking energy: -216.032 Base-Backbone interact. energy: -1.617 local terms energy: -231.285158 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -65.250 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -692.827631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.827631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.996056 (E_RNA) where: Base-Base interactions energy: -453.381 where: short stacking energy: -217.505 Base-Backbone interact. energy: -2.121 local terms energy: -237.494107 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -61.755 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -613.615536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.098119 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.710 local terms energy: -216.302739 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 9.483 (S_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: 317 Temperature: 1.050000 Total energy: -619.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043178 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -173.744 Base-Backbone interact. energy: -1.811 local terms energy: -205.444166 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -40.706 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.441722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942513 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -171.020 Base-Backbone interact. energy: -2.057 local terms energy: -185.155636 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.501 (S_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: 317 Temperature: 1.150000 Total energy: -488.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357288 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.692 local terms energy: -181.894962 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -36.561 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -426.179078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.564378 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -138.691 Base-Backbone interact. energy: 1.582 local terms energy: -157.201211 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -25.087 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -373.129163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.129163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140982 (E_RNA) where: Base-Base interactions energy: -222.307 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.438 local terms energy: -150.395435 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -22.590 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -402.987550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.987550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.987550 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -130.974 Base-Backbone interact. energy: -1.129 local terms energy: -155.067232 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -343.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.708146 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -103.837 Base-Backbone interact. energy: -1.850 local terms energy: -137.242069 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 1.794 (S_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: 318 Temperature: 0.900000 Total energy: -708.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.986317 (E_RNA) where: Base-Base interactions energy: -475.102 where: short stacking energy: -221.570 Base-Backbone interact. energy: -1.412 local terms energy: -232.472357 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -63.797 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -701.978692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.978692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.292634 (E_RNA) where: Base-Base interactions energy: -488.716 where: short stacking energy: -225.464 Base-Backbone interact. energy: -1.444 local terms energy: -212.133308 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -64.264 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -634.982609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.982609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.710437 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -209.874 Base-Backbone interact. energy: -0.066 local terms energy: -213.177214 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 8.728 (S_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: 318 Temperature: 1.050000 Total energy: -613.185118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404179 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.995 local terms energy: -193.200461 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -42.669 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.996903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014313 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -162.370 Base-Backbone interact. energy: 0.399 local terms energy: -198.226475 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -48.512 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -515.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542944 (E_RNA) where: Base-Base interactions energy: -341.086 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.890 local terms energy: -173.567281 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -41.695 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -436.054030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.054030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.397005 (E_RNA) where: Base-Base interactions energy: -271.244 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.403 local terms energy: -164.750392 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -20.576 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -393.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.926404 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.897 local terms energy: -158.486165 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -19.371 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -374.009284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581988 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.593 local terms energy: -155.932213 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -21.466 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -368.350625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.350625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.589868 (E_RNA) where: Base-Base interactions energy: -224.198 where: short stacking energy: -104.189 Base-Backbone interact. energy: -1.062 local terms energy: -143.329885 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -16.332 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: 319 Temperature: 0.900000 Total energy: -709.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.458836 (E_RNA) where: Base-Base interactions energy: -473.270 where: short stacking energy: -234.709 Base-Backbone interact. energy: -1.948 local terms energy: -234.240262 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -64.410 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -709.868308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.868308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.046710 (E_RNA) where: Base-Base interactions energy: -486.819 where: short stacking energy: -214.661 Base-Backbone interact. energy: -0.316 local terms energy: -222.911235 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -67.065 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -616.860114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.860114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.414535 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -195.800 Base-Backbone interact. energy: 0.040 local terms energy: -219.286561 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 12.554 (S_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: 319 Temperature: 1.050000 Total energy: -634.595739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.595739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.628356 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -179.552 Base-Backbone interact. energy: 1.015 local terms energy: -194.583395 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -536.147342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.147342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995934 (E_RNA) where: Base-Base interactions energy: -337.464 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.614 local terms energy: -198.917794 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.849 (S_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: 319 Temperature: 1.150000 Total energy: -457.587762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.587762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715505 (E_RNA) where: Base-Base interactions energy: -295.729 where: short stacking energy: -140.022 Base-Backbone interact. energy: -1.562 local terms energy: -160.424498 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -29.569 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -469.739244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.739244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430147 (E_RNA) where: Base-Base interactions energy: -295.049 where: short stacking energy: -142.986 Base-Backbone interact. energy: -1.184 local terms energy: -174.196869 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -32.241 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -394.278179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.278179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459717 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -118.364 Base-Backbone interact. energy: 3.490 local terms energy: -136.726755 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -13.471 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -380.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380944 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.282 local terms energy: -140.224996 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -14.969 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -351.146400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.546884 (E_RNA) where: Base-Base interactions energy: -213.148 where: short stacking energy: -102.647 Base-Backbone interact. energy: 1.447 local terms energy: -139.845910 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -18.445 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -717.773559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.897669 (E_RNA) where: Base-Base interactions energy: -486.677 where: short stacking energy: -227.269 Base-Backbone interact. energy: -0.086 local terms energy: -232.134949 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 1.124 (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: 320 Temperature: 0.950000 Total energy: -707.513605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.513605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537445 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -228.729 Base-Backbone interact. energy: -2.381 local terms energy: -242.082601 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -67.357 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -650.672717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.672717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.735934 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -173.920 Base-Backbone interact. energy: -1.368 local terms energy: -190.486058 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -599.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604675 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.335 local terms energy: -212.869465 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 8.661 (S_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: 320 Temperature: 1.100000 Total energy: -512.507253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.625344 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -151.827 Base-Backbone interact. energy: -1.089 local terms energy: -178.759908 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -42.843 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -477.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.859418 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.821 local terms energy: -181.007099 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -38.169 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -452.416725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.416725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.586417 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -146.150 Base-Backbone interact. energy: 0.406 local terms energy: -174.137883 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -27.510 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -369.763132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.763132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.023149 (E_RNA) where: Base-Base interactions energy: -221.401 where: short stacking energy: -104.497 Base-Backbone interact. energy: 0.261 local terms energy: -148.882769 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -20.510 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -408.039356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.039356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.696801 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.734 local terms energy: -149.983016 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -22.530 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -364.271798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.271798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.098614 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -107.306 Base-Backbone interact. energy: 1.542 local terms energy: -144.916125 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.827 (S_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: -716.124167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.124167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.329679 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -224.542 Base-Backbone interact. energy: -1.447 local terms energy: -229.588183 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -66.353 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -698.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.031990 (E_RNA) where: Base-Base interactions energy: -458.551 where: short stacking energy: -234.042 Base-Backbone interact. energy: -1.427 local terms energy: -239.053985 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -69.823 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -630.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.950900 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -167.735 Base-Backbone interact. energy: -2.679 local terms energy: -203.859556 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.868 (S_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: 321 Temperature: 1.050000 Total energy: -568.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737858 (E_RNA) where: Base-Base interactions energy: -360.999 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.775 local terms energy: -214.963667 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 8.334 (S_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: 321 Temperature: 1.100000 Total energy: -500.514520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.514520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709472 (E_RNA) where: Base-Base interactions energy: -319.766 where: short stacking energy: -151.768 Base-Backbone interact. energy: -1.481 local terms energy: -179.462993 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -34.390 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -499.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.306849 (E_RNA) where: Base-Base interactions energy: -326.248 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.100 local terms energy: -172.958909 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -33.710 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -422.317003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.317003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.207004 (E_RNA) where: Base-Base interactions energy: -266.592 where: short stacking energy: -111.303 Base-Backbone interact. energy: -1.470 local terms energy: -155.144964 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.890 (S_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: 321 Temperature: 1.250000 Total energy: -436.987519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.987519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030789 (E_RNA) where: Base-Base interactions energy: -257.189 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.507 local terms energy: -179.334056 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -37.713 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -346.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898685 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -99.028 Base-Backbone interact. energy: 2.905 local terms energy: -139.587938 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -12.524 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -350.179136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406315 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.484 local terms energy: -137.488828 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -19.002 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -720.346386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.346386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.753340 (E_RNA) where: Base-Base interactions energy: -491.727 where: short stacking energy: -230.080 Base-Backbone interact. energy: -1.252 local terms energy: -227.774450 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -62.929 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -682.846488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.846488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.850831 (E_RNA) where: Base-Base interactions energy: -456.023 where: short stacking energy: -220.477 Base-Backbone interact. energy: -0.988 local terms energy: -225.840731 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -62.242 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: 322 Temperature: 1.000000 Total energy: -609.218299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.218299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.280573 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -203.999 Base-Backbone interact. energy: -0.664 local terms energy: -195.136996 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 13.062 (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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -619.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.815042 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.695 local terms energy: -194.974165 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 6.370 (S_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: 322 Temperature: 1.100000 Total energy: -487.776448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.851334 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.874 local terms energy: -183.936122 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -485.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.603805 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -121.212 Base-Backbone interact. energy: -1.198 local terms energy: -177.407144 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -32.134 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -471.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069312 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.676 local terms energy: -180.724223 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.465 (S_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: -422.518975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.518975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.428056 (E_RNA) where: Base-Base interactions energy: -252.473 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.560 local terms energy: -170.394596 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.909 (S_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: 322 Temperature: 1.300000 Total energy: -389.629922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788173 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.498 local terms energy: -148.632193 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -20.495 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -345.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.318805 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -91.459 Base-Backbone interact. energy: -1.018 local terms energy: -132.296141 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -12.690 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -714.591142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.591142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.729378 (E_RNA) where: Base-Base interactions energy: -482.281 where: short stacking energy: -206.450 Base-Backbone interact. energy: -1.262 local terms energy: -231.185954 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -66.006 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -668.304178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.304178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.517173 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -201.939 Base-Backbone interact. energy: -3.294 local terms energy: -223.020618 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -57.898 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -608.946313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.255388 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -200.220 Base-Backbone interact. energy: -1.489 local terms energy: -220.563499 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 8.309 (S_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: 323 Temperature: 1.050000 Total energy: -638.354563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.354563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.492070 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -185.086 Base-Backbone interact. energy: -3.142 local terms energy: -201.384287 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -43.848 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -481.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347882 (E_RNA) where: Base-Base interactions energy: -300.952 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.986 local terms energy: -180.409841 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 1.167 (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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -511.267309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260931 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -144.450 Base-Backbone interact. energy: -2.681 local terms energy: -180.271381 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.994 (S_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: 323 Temperature: 1.200000 Total energy: -455.953252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.953252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.048587 (E_RNA) where: Base-Base interactions energy: -292.077 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.586 local terms energy: -163.386090 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -24.747 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -426.637096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012259 (E_RNA) where: Base-Base interactions energy: -272.929 where: short stacking energy: -118.330 Base-Backbone interact. energy: 1.743 local terms energy: -155.827141 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -23.317 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -388.104988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.104988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567003 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -93.468 Base-Backbone interact. energy: 1.266 local terms energy: -154.233608 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -16.014 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -342.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402259 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -105.853 Base-Backbone interact. energy: 0.017 local terms energy: -142.036321 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 1.246 (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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -736.402838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.402838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.599112 (E_RNA) where: Base-Base interactions energy: -484.841 where: short stacking energy: -214.806 Base-Backbone interact. energy: -1.167 local terms energy: -250.591182 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -66.433 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: 324 Temperature: 0.950000 Total energy: -682.834467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.834467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.960037 (E_RNA) where: Base-Base interactions energy: -467.903 where: short stacking energy: -199.805 Base-Backbone interact. energy: -0.777 local terms energy: -214.279865 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -52.583 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -635.250026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.250026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.419623 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -176.080 Base-Backbone interact. energy: -1.726 local terms energy: -193.832398 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -44.820 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -590.174843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710666 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.042 local terms energy: -214.749394 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 9.536 (S_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: 324 Temperature: 1.100000 Total energy: -478.726052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908738 (E_RNA) where: Base-Base interactions energy: -311.552 where: short stacking energy: -141.036 Base-Backbone interact. energy: -1.956 local terms energy: -165.400879 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -30.299 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -471.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820044 (E_RNA) where: Base-Base interactions energy: -283.022 where: short stacking energy: -146.377 Base-Backbone interact. energy: -1.078 local terms energy: -187.719608 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -39.074 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -460.815919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.815919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.983549 (E_RNA) where: Base-Base interactions energy: -293.026 where: short stacking energy: -141.708 Base-Backbone interact. energy: 2.857 local terms energy: -170.814806 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -38.422 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -422.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.678425 (E_RNA) where: Base-Base interactions energy: -280.379 where: short stacking energy: -143.046 Base-Backbone interact. energy: 1.318 local terms energy: -144.617765 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 1.374 (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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -354.550732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.550732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994382 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.293 local terms energy: -151.843845 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -13.705 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -349.913624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.175129 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -100.732 Base-Backbone interact. energy: 1.606 local terms energy: -147.032878 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -19.666 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -725.972465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.972465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.429355 (E_RNA) where: Base-Base interactions energy: -488.760 where: short stacking energy: -216.567 Base-Backbone interact. energy: -0.843 local terms energy: -236.826575 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -69.936 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -677.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.193958 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -201.286 Base-Backbone interact. energy: -1.098 local terms energy: -228.130886 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -634.889169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.889169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.527294 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -183.133 Base-Backbone interact. energy: 2.707 local terms energy: -202.016705 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 3.638 (S_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: 325 Temperature: 1.050000 Total energy: -602.910364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.707891 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -192.676 Base-Backbone interact. energy: -1.401 local terms energy: -204.089818 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: 9.798 (S_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: 325 Temperature: 1.100000 Total energy: -508.049799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279863 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -142.483 Base-Backbone interact. energy: -1.662 local terms energy: -188.415467 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -28.451 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -497.215241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.215241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296181 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.831 local terms energy: -174.663053 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.905 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: 325 Temperature: 1.200000 Total energy: -472.842899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857352 (E_RNA) where: Base-Base interactions energy: -303.968 where: short stacking energy: -128.728 Base-Backbone interact. energy: 3.013 local terms energy: -171.901897 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -25.749 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -416.597210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.597210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.812186 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -129.478 Base-Backbone interact. energy: 0.747 local terms energy: -166.112139 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -22.776 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -401.311421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.311421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.698077 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.630 local terms energy: -153.799587 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -25.625 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -366.884212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.370236 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.756 local terms energy: -154.290969 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -20.486 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -673.807698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.169246 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -195.168 Base-Backbone interact. energy: -0.225 local terms energy: -214.562063 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -51.545 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -703.265710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.265710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.518586 (E_RNA) where: Base-Base interactions energy: -471.533 where: short stacking energy: -207.381 Base-Backbone interact. energy: -1.548 local terms energy: -230.437597 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -65.460 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -640.099805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.099805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.891739 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -186.495 Base-Backbone interact. energy: -2.925 local terms energy: -195.194442 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 5.792 (S_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: 326 Temperature: 1.050000 Total energy: -588.566089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935736 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.792 local terms energy: -202.273831 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 9.370 (S_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: 326 Temperature: 1.100000 Total energy: -537.313052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319537 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.309 local terms energy: -187.563331 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -48.276 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -503.803528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978190 (E_RNA) where: Base-Base interactions energy: -315.819 where: short stacking energy: -144.771 Base-Backbone interact. energy: -1.575 local terms energy: -186.584295 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -43.911 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -444.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.844627 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -133.851 Base-Backbone interact. energy: -1.027 local terms energy: -176.449130 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -32.993 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -394.968146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192719 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -129.159 Base-Backbone interact. energy: -1.012 local terms energy: -150.115471 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -350.885179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.885179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.139542 (E_RNA) where: Base-Base interactions energy: -219.020 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.951 local terms energy: -131.168312 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -16.019 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -354.786815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.786815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.590468 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -92.794 Base-Backbone interact. energy: 1.459 local terms energy: -148.033011 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.804 (S_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: 327 Temperature: 0.900000 Total energy: -706.784010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.812694 (E_RNA) where: Base-Base interactions energy: -478.769 where: short stacking energy: -208.013 Base-Backbone interact. energy: 0.032 local terms energy: -228.076267 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -56.634 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -726.338736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.338736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.762872 (E_RNA) where: Base-Base interactions energy: -491.496 where: short stacking energy: -217.443 Base-Backbone interact. energy: -1.444 local terms energy: -233.823215 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -68.516 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -640.938618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.938618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.993501 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -177.186 Base-Backbone interact. energy: -1.718 local terms energy: -199.331150 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.291 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -574.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661679 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -185.976 Base-Backbone interact. energy: -0.500 local terms energy: -208.734083 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 8.790 (S_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: 327 Temperature: 1.100000 Total energy: -524.168063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306507 (E_RNA) where: Base-Base interactions energy: -334.011 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.634 local terms energy: -189.660647 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -45.548 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: 327 Temperature: 1.150000 Total energy: -454.887385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.887385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727500 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -129.984 Base-Backbone interact. energy: -1.145 local terms energy: -179.207329 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.840 (S_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: 327 Temperature: 1.200000 Total energy: -410.416305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.416305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.681332 (E_RNA) where: Base-Base interactions energy: -245.096 where: short stacking energy: -113.101 Base-Backbone interact. energy: 0.810 local terms energy: -166.395084 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -23.107 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: 327 Temperature: 1.250000 Total energy: -397.554124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.554124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.939585 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.005 local terms energy: -143.217156 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -24.894 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -370.524433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.524433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650019 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -128.738 Base-Backbone interact. energy: 0.741 local terms energy: -127.088534 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -22.940 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -378.610737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.610737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789015 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.633 local terms energy: -155.098905 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -22.972 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -739.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.191462 (E_RNA) where: Base-Base interactions energy: -496.466 where: short stacking energy: -234.328 Base-Backbone interact. energy: -2.043 local terms energy: -241.683369 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -71.118 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -684.850449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.850449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.524315 (E_RNA) where: Base-Base interactions energy: -466.363 where: short stacking energy: -199.677 Base-Backbone interact. energy: -2.061 local terms energy: -217.099706 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -57.824 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -666.959762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.959762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.196146 (E_RNA) where: Base-Base interactions energy: -456.445 where: short stacking energy: -188.870 Base-Backbone interact. energy: 0.198 local terms energy: -210.948812 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -56.187 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -576.740787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837769 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -174.987 Base-Backbone interact. energy: 0.507 local terms energy: -205.508618 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 10.097 (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: 328 Temperature: 1.100000 Total energy: -517.277371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327206 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.183 local terms energy: -191.765337 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -37.564 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -459.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997971 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.578 local terms energy: -179.618172 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -32.300 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -404.893955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.893955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.267963 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.524 local terms energy: -176.192970 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -29.298 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -392.114938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.357623 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -102.920 Base-Backbone interact. energy: 3.032 local terms energy: -154.747141 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -22.675 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: 328 Temperature: 1.300000 Total energy: -387.260020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.260020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726471 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.558 local terms energy: -155.260596 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -33.159 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -331.352109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.352109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.043409 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -97.372 Base-Backbone interact. energy: 0.637 local terms energy: -130.748095 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -10.643 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -723.638227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.314309 (E_RNA) where: Base-Base interactions energy: -496.092 where: short stacking energy: -224.904 Base-Backbone interact. energy: 3.548 local terms energy: -231.769535 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -71.631 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -694.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.112521 (E_RNA) where: Base-Base interactions energy: -474.706 where: short stacking energy: -197.216 Base-Backbone interact. energy: -0.608 local terms energy: -218.799131 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -52.934 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -676.243396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.243396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.495000 (E_RNA) where: Base-Base interactions energy: -461.435 where: short stacking energy: -209.524 Base-Backbone interact. energy: -1.523 local terms energy: -213.537020 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -60.021 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -549.433351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613097 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -150.326 Base-Backbone interact. energy: -2.612 local terms energy: -185.421481 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -42.275 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259269 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -177.684 Base-Backbone interact. energy: 2.222 local terms energy: -198.893726 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 9.017 (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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -459.276456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.276456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349954 (E_RNA) where: Base-Base interactions energy: -280.407 where: short stacking energy: -146.146 Base-Backbone interact. energy: 1.300 local terms energy: -181.243538 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -406.710463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.710463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.874696 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.788 local terms energy: -157.305957 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -19.262 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -397.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.558043 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.472 local terms energy: -155.084690 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 1.401 (S_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: 329 Temperature: 1.300000 Total energy: -370.231389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.231389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690823 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.847 local terms energy: -153.674009 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -14.407 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -361.968804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.042613 (E_RNA) where: Base-Base interactions energy: -216.869 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.978 local terms energy: -146.195639 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 2.074 (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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -708.851897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.851897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.737959 (E_RNA) where: Base-Base interactions energy: -490.776 where: short stacking energy: -210.546 Base-Backbone interact. energy: -2.148 local terms energy: -216.814223 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -54.617 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -704.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.836884 (E_RNA) where: Base-Base interactions energy: -471.084 where: short stacking energy: -210.202 Base-Backbone interact. energy: -1.457 local terms energy: -233.295495 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 1.154 (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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -655.052712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.052712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.302542 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -206.068 Base-Backbone interact. energy: -1.136 local terms energy: -210.891703 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -58.500 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -542.173669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231368 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.325 local terms energy: -201.728832 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.345 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: 330 Temperature: 1.100000 Total energy: -550.486045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394049 (E_RNA) where: Base-Base interactions energy: -368.854 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.723 local terms energy: -189.816986 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 8.908 (S_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: 330 Temperature: 1.150000 Total energy: -452.947776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.947776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.083244 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.978 local terms energy: -170.570115 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -26.288 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -394.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536234 (E_RNA) where: Base-Base interactions energy: -222.498 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.547 local terms energy: -171.490408 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -15.502 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -381.789224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.789224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.843302 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.883 local terms energy: -151.390178 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -18.857 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -389.777230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917104 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.212 local terms energy: -140.769820 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -355.641667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.641667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.939142 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.451 local terms energy: -155.368984 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 2.297 (S_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: 331 Temperature: 0.900000 Total energy: -718.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.856764 (E_RNA) where: Base-Base interactions energy: -496.769 where: short stacking energy: -221.836 Base-Backbone interact. energy: -1.016 local terms energy: -222.072302 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 1.216 (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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -713.272422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.272422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.750504 (E_RNA) where: Base-Base interactions energy: -482.106 where: short stacking energy: -213.813 Base-Backbone interact. energy: -0.602 local terms energy: -231.042880 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -64.883 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) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -679.216853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.216853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.344377 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -216.108 Base-Backbone interact. energy: -1.657 local terms energy: -233.241169 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -63.420 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -581.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747545 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -167.832 Base-Backbone interact. energy: -1.081 local terms energy: -205.871818 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 8.090 (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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -496.216508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468127 (E_RNA) where: Base-Base interactions energy: -308.124 where: short stacking energy: -160.157 Base-Backbone interact. energy: -1.888 local terms energy: -186.456150 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -35.529 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -415.886008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.886008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.154122 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -149.295 Base-Backbone interact. energy: 0.562 local terms energy: -168.546921 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -28.282 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: 331 Temperature: 1.200000 Total energy: -423.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.122214 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.691 local terms energy: -150.190835 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -419.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.133966 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.460 local terms energy: -171.751968 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -32.734 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -363.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.471771 (E_RNA) where: Base-Base interactions energy: -200.225 where: short stacking energy: -100.419 Base-Backbone interact. energy: 1.160 local terms energy: -164.406373 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -15.198 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -365.210486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873922 (E_RNA) where: Base-Base interactions energy: -211.537 where: short stacking energy: -97.371 Base-Backbone interact. energy: -1.107 local terms energy: -153.229738 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.663 (S_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: 332 Temperature: 0.900000 Total energy: -714.280869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.280869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.528613 (E_RNA) where: Base-Base interactions energy: -487.979 where: short stacking energy: -219.259 Base-Backbone interact. energy: -1.861 local terms energy: -224.688618 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -60.591 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -682.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.602643 (E_RNA) where: Base-Base interactions energy: -478.473 where: short stacking energy: -212.354 Base-Backbone interact. energy: -1.147 local terms energy: -203.981821 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -54.873 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: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -655.546864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.546864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.735511 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -191.808 Base-Backbone interact. energy: -0.330 local terms energy: -225.244495 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -60.570 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -585.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373790 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -187.859 Base-Backbone interact. energy: -0.521 local terms energy: -206.033449 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 9.774 (S_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: 332 Temperature: 1.100000 Total energy: -516.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686339 (E_RNA) where: Base-Base interactions energy: -337.076 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.230 local terms energy: -179.380204 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -429.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.392561 (E_RNA) where: Base-Base interactions energy: -258.920 where: short stacking energy: -128.555 Base-Backbone interact. energy: 1.550 local terms energy: -172.021990 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -27.105 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -477.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.321620 (E_RNA) where: Base-Base interactions energy: -295.135 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.196 local terms energy: -181.990186 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -37.842 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -443.041283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.041283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.739510 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.518 local terms energy: -182.186180 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -34.474 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -369.168404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472288 (E_RNA) where: Base-Base interactions energy: -214.707 where: short stacking energy: -125.137 Base-Backbone interact. energy: -1.139 local terms energy: -157.625848 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 4.304 (S_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: -352.051443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.054322 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -97.232 Base-Backbone interact. energy: -1.658 local terms energy: -144.478101 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -722.983008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.983008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.618511 (E_RNA) where: Base-Base interactions energy: -498.497 where: short stacking energy: -217.428 Base-Backbone interact. energy: 0.393 local terms energy: -225.514145 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -65.626 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -692.710000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.710000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.590029 (E_RNA) where: Base-Base interactions energy: -475.550 where: short stacking energy: -200.051 Base-Backbone interact. energy: -0.963 local terms energy: -217.077104 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.880 (S_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: 333 Temperature: 1.000000 Total energy: -630.948233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.948233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.212738 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.201 local terms energy: -212.576588 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -55.753 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -574.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831489 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.159 local terms energy: -216.430557 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 9.334 (S_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: 333 Temperature: 1.100000 Total energy: -516.903700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.903700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098434 (E_RNA) where: Base-Base interactions energy: -318.232 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.522 local terms energy: -198.344448 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -42.606 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -456.612468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.728555 (E_RNA) where: Base-Base interactions energy: -272.518 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.464 local terms energy: -183.746690 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -41.489 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -466.647107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.647107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.101219 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.176 local terms energy: -185.917609 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -38.016 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -387.254188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303848 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.721 local terms energy: -141.295839 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -23.284 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -369.147520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.147520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.578850 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.126 local terms energy: -139.630943 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.953 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -389.562508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.458273 (E_RNA) where: Base-Base interactions energy: -239.799 where: short stacking energy: -100.714 Base-Backbone interact. energy: 0.935 local terms energy: -151.594661 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -22.380 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -728.575738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.575738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.917467 (E_RNA) where: Base-Base interactions energy: -484.638 where: short stacking energy: -217.311 Base-Backbone interact. energy: -1.092 local terms energy: -243.186987 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -61.520 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -699.144255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.144255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.999303 (E_RNA) where: Base-Base interactions energy: -471.452 where: short stacking energy: -201.800 Base-Backbone interact. energy: -1.958 local terms energy: -228.589339 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 2.855 (S_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: 334 Temperature: 1.000000 Total energy: -662.468721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.468721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.578592 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -194.902 Base-Backbone interact. energy: -0.036 local terms energy: -223.335134 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -55.202 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -566.006972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334725 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -184.719 Base-Backbone interact. energy: -0.980 local terms energy: -200.761170 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 8.328 (S_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: 334 Temperature: 1.100000 Total energy: -517.256152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.256152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519635 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -140.889 Base-Backbone interact. energy: 1.424 local terms energy: -197.035947 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -41.213 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: 334 Temperature: 1.150000 Total energy: -446.633651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.773795 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -138.356 Base-Backbone interact. energy: 0.506 local terms energy: -179.559194 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -434.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.058117 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.568 local terms energy: -170.927867 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -27.083 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -400.143025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.143025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392296 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -121.798 Base-Backbone interact. energy: 3.482 local terms energy: -155.548556 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -29.627 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -386.654068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075886 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.379 local terms energy: -151.960677 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -32.680 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -372.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.913485 (E_RNA) where: Base-Base interactions energy: -218.228 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.735 local terms energy: -153.950686 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -13.601 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -720.419743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.419743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.511509 (E_RNA) where: Base-Base interactions energy: -494.063 where: short stacking energy: -217.895 Base-Backbone interact. energy: -0.490 local terms energy: -225.958260 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -66.618 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -681.668505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.668505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.793959 (E_RNA) where: Base-Base interactions energy: -451.185 where: short stacking energy: -200.215 Base-Backbone interact. energy: -0.241 local terms energy: -230.367899 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -56.360 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -671.182749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.182749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.572679 (E_RNA) where: Base-Base interactions energy: -464.324 where: short stacking energy: -189.863 Base-Backbone interact. energy: -1.043 local terms energy: -208.205011 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 2.390 (S_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: 335 Temperature: 1.050000 Total energy: -583.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137236 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -192.810 Base-Backbone interact. energy: -0.825 local terms energy: -231.084639 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 7.686 (S_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: 335 Temperature: 1.100000 Total energy: -542.199752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599549 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.642 local terms energy: -187.922802 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -39.907 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -478.401132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.751888 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.217 local terms energy: -180.172886 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -41.628 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -429.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.892351 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.163 local terms energy: -164.232400 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -31.743 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -408.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780838 (E_RNA) where: Base-Base interactions energy: -249.947 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.705 local terms energy: -158.128955 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -405.920821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.920821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.103953 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -98.176 Base-Backbone interact. energy: -1.321 local terms energy: -157.488199 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -368.152497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.152497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176265 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -101.090 Base-Backbone interact. energy: -0.550 local terms energy: -158.841855 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -716.966583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.966583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.062472 (E_RNA) where: Base-Base interactions energy: -489.577 where: short stacking energy: -222.078 Base-Backbone interact. energy: 0.610 local terms energy: -228.095208 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -65.745 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -684.321004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.321004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332564 (E_RNA) where: Base-Base interactions energy: -480.099 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.224 local terms energy: -204.009156 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -680.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330041 (E_RNA) where: Base-Base interactions energy: -452.316 where: short stacking energy: -187.454 Base-Backbone interact. energy: -1.889 local terms energy: -227.125913 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 1.282 (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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -556.606953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097184 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -167.716 Base-Backbone interact. energy: 0.579 local terms energy: -189.522519 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 8.490 (S_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: 336 Temperature: 1.100000 Total energy: -517.981638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677324 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -164.573 Base-Backbone interact. energy: -1.570 local terms energy: -186.764776 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.696 (S_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: 336 Temperature: 1.150000 Total energy: -540.224100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491991 (E_RNA) where: Base-Base interactions energy: -354.608 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.753 local terms energy: -185.130998 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.224 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -416.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.661329 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -134.831 Base-Backbone interact. energy: -1.975 local terms energy: -180.548510 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -26.958 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -441.609013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.849488 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.647 local terms energy: -168.950042 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -21.720 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -378.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.777778 (E_RNA) where: Base-Base interactions energy: -224.218 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.658 local terms energy: -153.901591 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -376.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.925289 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.284 local terms energy: -144.719681 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.688 (S_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: 337 Temperature: 0.900000 Total energy: -701.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.252219 (E_RNA) where: Base-Base interactions energy: -476.690 where: short stacking energy: -204.872 Base-Backbone interact. energy: -0.781 local terms energy: -223.781480 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -61.267 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -685.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.389740 (E_RNA) where: Base-Base interactions energy: -461.681 where: short stacking energy: -200.331 Base-Backbone interact. energy: -1.651 local terms energy: -223.057737 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -61.370 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: 337 Temperature: 1.000000 Total energy: -661.378562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.378562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.996356 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.846 local terms energy: -209.508438 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 2.618 (S_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: 337 Temperature: 1.050000 Total energy: -562.973357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853864 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -190.032 Base-Backbone interact. energy: -1.097 local terms energy: -216.107674 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 11.881 (S_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: 337 Temperature: 1.100000 Total energy: -521.446449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.446449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079348 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -161.391 Base-Backbone interact. energy: -2.520 local terms energy: -187.088309 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -43.880 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -468.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929706 (E_RNA) where: Base-Base interactions energy: -291.506 where: short stacking energy: -154.883 Base-Backbone interact. energy: 1.812 local terms energy: -179.235638 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -41.064 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -390.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.879415 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.848 local terms energy: -150.472587 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.169 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -425.633867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.633867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.759811 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -120.286 Base-Backbone interact. energy: 0.817 local terms energy: -176.110454 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -33.886 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -348.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.932264 (E_RNA) where: Base-Base interactions energy: -225.360 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.661 local terms energy: -124.910807 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 2.162 (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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -367.274751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.274751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.355352 (E_RNA) where: Base-Base interactions energy: -222.830 where: short stacking energy: -110.411 Base-Backbone interact. energy: 0.468 local terms energy: -144.993808 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -723.269482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.718741 (E_RNA) where: Base-Base interactions energy: -483.606 where: short stacking energy: -215.689 Base-Backbone interact. energy: -1.057 local terms energy: -239.055193 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -66.269 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -681.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.570694 (E_RNA) where: Base-Base interactions energy: -478.389 where: short stacking energy: -206.460 Base-Backbone interact. energy: 3.474 local terms energy: -206.656103 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -57.269 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -660.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.612418 (E_RNA) where: Base-Base interactions energy: -469.804 where: short stacking energy: -202.334 Base-Backbone interact. energy: -0.552 local terms energy: -194.255962 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 4.338 (S_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: 338 Temperature: 1.050000 Total energy: -568.497512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956091 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -190.056 Base-Backbone interact. energy: 0.673 local terms energy: -211.552946 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 8.459 (S_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: -508.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571481 (E_RNA) where: Base-Base interactions energy: -311.657 where: short stacking energy: -150.239 Base-Backbone interact. energy: -1.013 local terms energy: -195.901190 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -44.121 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -504.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.677236 (E_RNA) where: Base-Base interactions energy: -310.808 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.281 local terms energy: -194.588060 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.992 (S_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: 338 Temperature: 1.200000 Total energy: -438.419063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.419063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507224 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.988 local terms energy: -164.323217 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -33.751 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -391.421989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.421989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.807204 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.586 local terms energy: -154.455205 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -17.733 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -389.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666458 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -118.688 Base-Backbone interact. energy: 0.001 local terms energy: -161.110580 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -327.299596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912460 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -86.898 Base-Backbone interact. energy: 1.897 local terms energy: -134.682252 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -14.205 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -719.247180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.247180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.628580 (E_RNA) where: Base-Base interactions energy: -480.356 where: short stacking energy: -213.545 Base-Backbone interact. energy: -0.534 local terms energy: -238.738752 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -64.225 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -692.746988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.746988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291123 (E_RNA) where: Base-Base interactions energy: -467.330 where: short stacking energy: -202.818 Base-Backbone interact. energy: -2.608 local terms energy: -223.352633 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -71.116 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -659.945385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.945385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.967390 (E_RNA) where: Base-Base interactions energy: -453.985 where: short stacking energy: -192.811 Base-Backbone interact. energy: -0.767 local terms energy: -207.215782 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 2.022 (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: 339 Temperature: 1.050000 Total energy: -580.188333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010308 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -183.753 Base-Backbone interact. energy: 0.056 local terms energy: -212.876176 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 11.822 (S_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: -492.303071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706220 (E_RNA) where: Base-Base interactions energy: -295.737 where: short stacking energy: -160.024 Base-Backbone interact. energy: 0.924 local terms energy: -197.893562 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -46.781 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -454.271731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.271731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.518249 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -145.030 Base-Backbone interact. energy: 2.649 local terms energy: -170.072329 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -25.837 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -452.766520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.766520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.908772 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.903 local terms energy: -180.899054 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -37.840 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -391.498861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.680824 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.511 local terms energy: -162.496026 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.670 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -365.925577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.925577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.138573 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -94.409 Base-Backbone interact. energy: 3.902 local terms energy: -154.424783 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -19.146 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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -353.143088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.294387 (E_RNA) where: Base-Base interactions energy: -200.601 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.096 local terms energy: -152.597689 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -10.392 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -711.774767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.774767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.350781 (E_RNA) where: Base-Base interactions energy: -489.557 where: short stacking energy: -225.003 Base-Backbone interact. energy: -2.155 local terms energy: -220.638670 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -66.519 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -684.638577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643660 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -207.848 Base-Backbone interact. energy: 0.467 local terms energy: -223.808680 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -65.672 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: 340 Temperature: 1.000000 Total energy: -673.878544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.878544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.166118 (E_RNA) where: Base-Base interactions energy: -460.978 where: short stacking energy: -202.433 Base-Backbone interact. energy: -1.867 local terms energy: -211.321812 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -56.434 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -597.585528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089074 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -191.108 Base-Backbone interact. energy: -0.885 local terms energy: -221.167576 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 8.504 (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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -518.763219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867953 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -157.159 Base-Backbone interact. energy: -1.518 local terms energy: -183.794605 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -44.650 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -463.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.903164 (E_RNA) where: Base-Base interactions energy: -289.875 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.569 local terms energy: -173.459305 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -427.853031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.853031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.923742 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -124.197 Base-Backbone interact. energy: -1.134 local terms energy: -162.406961 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -26.972 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -412.598629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.598629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.006646 (E_RNA) where: Base-Base interactions energy: -259.067 where: short stacking energy: -114.182 Base-Backbone interact. energy: 0.626 local terms energy: -154.565951 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -23.487 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -354.293033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.293033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.404841 (E_RNA) where: Base-Base interactions energy: -218.406 where: short stacking energy: -104.453 Base-Backbone interact. energy: -1.752 local terms energy: -134.247487 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -13.456 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -359.273284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.273284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456371 (E_RNA) where: Base-Base interactions energy: -212.859 where: short stacking energy: -95.732 Base-Backbone interact. energy: 0.855 local terms energy: -147.452524 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -4.373 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: 341 Temperature: 0.900000 Total energy: -718.429962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.429962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.051579 (E_RNA) where: Base-Base interactions energy: -484.365 where: short stacking energy: -219.138 Base-Backbone interact. energy: -2.169 local terms energy: -232.517307 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -67.481 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -691.028732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.028732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.100348 (E_RNA) where: Base-Base interactions energy: -475.267 where: short stacking energy: -215.422 Base-Backbone interact. energy: -2.065 local terms energy: -214.768864 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 1.072 (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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -682.939808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.939808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.994085 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -202.431 Base-Backbone interact. energy: 0.693 local terms energy: -241.621335 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.167149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175334 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -190.453 Base-Backbone interact. energy: -0.814 local terms energy: -200.413638 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -523.863643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048239 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -169.671 Base-Backbone interact. energy: 1.873 local terms energy: -210.477167 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -43.895 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -482.532045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.532045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604279 (E_RNA) where: Base-Base interactions energy: -313.508 where: short stacking energy: -128.032 Base-Backbone interact. energy: 5.122 local terms energy: -174.217896 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -24.644 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: 341 Temperature: 1.200000 Total energy: -421.899153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.899153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.960828 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -114.361 Base-Backbone interact. energy: 0.352 local terms energy: -160.953373 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -21.894 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -421.168300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.168300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.228366 (E_RNA) where: Base-Base interactions energy: -270.514 where: short stacking energy: -110.744 Base-Backbone interact. energy: -1.173 local terms energy: -149.541453 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -23.165 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -363.552220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118730 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -98.998 Base-Backbone interact. energy: 1.653 local terms energy: -157.199910 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -15.585 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -346.212244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.212244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.492525 (E_RNA) where: Base-Base interactions energy: -216.403 where: short stacking energy: -104.123 Base-Backbone interact. energy: -1.499 local terms energy: -128.590936 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -15.169 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -718.130769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.130769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.209190 (E_RNA) where: Base-Base interactions energy: -481.628 where: short stacking energy: -218.677 Base-Backbone interact. energy: -1.105 local terms energy: -236.476939 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 1.078 (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: 342 Temperature: 0.950000 Total energy: -685.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.952413 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -204.310 Base-Backbone interact. energy: -0.697 local terms energy: -202.207546 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 1.760 (S_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: -669.439933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.439933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.560119 (E_RNA) where: Base-Base interactions energy: -450.535 where: short stacking energy: -198.497 Base-Backbone interact. energy: -1.091 local terms energy: -217.933536 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -60.366 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -578.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296268 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -190.352 Base-Backbone interact. energy: -1.125 local terms energy: -210.445995 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 11.614 (S_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: -514.520727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575339 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -142.922 Base-Backbone interact. energy: -1.725 local terms energy: -194.438540 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -38.858 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: 342 Temperature: 1.150000 Total energy: -501.883326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710462 (E_RNA) where: Base-Base interactions energy: -316.893 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.848 local terms energy: -184.969237 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.827 (S_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: 342 Temperature: 1.200000 Total energy: -455.668292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.668292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.693692 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -140.949 Base-Backbone interact. energy: -1.048 local terms energy: -171.619608 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -397.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776057 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -114.794 Base-Backbone interact. energy: -0.416 local terms energy: -163.400617 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -376.507509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.507509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.794234 (E_RNA) where: Base-Base interactions energy: -228.340 where: short stacking energy: -106.680 Base-Backbone interact. energy: 0.722 local terms energy: -149.175756 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -14.442 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -364.039374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240659 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.078 local terms energy: -141.587487 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -22.079 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -722.909694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.909694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.121044 (E_RNA) where: Base-Base interactions energy: -497.695 where: short stacking energy: -219.817 Base-Backbone interact. energy: -1.814 local terms energy: -223.612401 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -66.288 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -691.633874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.633874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.694655 (E_RNA) where: Base-Base interactions energy: -474.988 where: short stacking energy: -211.169 Base-Backbone interact. energy: -0.140 local terms energy: -216.567072 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -60.141 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -675.611061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.611061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.957193 (E_RNA) where: Base-Base interactions energy: -467.386 where: short stacking energy: -201.137 Base-Backbone interact. energy: -1.460 local terms energy: -209.111889 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 2.346 (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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -561.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754161 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.492 local terms energy: -205.449714 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -54.011 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -578.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104212 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.751 local terms energy: -208.552726 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 12.965 (S_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: 343 Temperature: 1.150000 Total energy: -501.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.856088 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.540 local terms energy: -184.919211 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -41.254 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -439.229637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348825 (E_RNA) where: Base-Base interactions energy: -269.118 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.669 local terms energy: -169.561541 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -385.250284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.250284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287151 (E_RNA) where: Base-Base interactions energy: -225.845 where: short stacking energy: -107.021 Base-Backbone interact. energy: 0.898 local terms energy: -160.340909 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -365.575672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.948360 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.390 local terms energy: -141.869693 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -22.857 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: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -357.049008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.828876 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.426 local terms energy: -139.733184 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.780 (S_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: 344 Temperature: 0.900000 Total energy: -729.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.402766 (E_RNA) where: Base-Base interactions energy: -490.917 where: short stacking energy: -214.472 Base-Backbone interact. energy: -1.191 local terms energy: -238.294133 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -67.209 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: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -699.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.436126 (E_RNA) where: Base-Base interactions energy: -476.443 where: short stacking energy: -205.626 Base-Backbone interact. energy: -1.015 local terms energy: -221.977815 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -59.354 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -670.805332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.270542 (E_RNA) where: Base-Base interactions energy: -457.729 where: short stacking energy: -193.944 Base-Backbone interact. energy: -1.206 local terms energy: -215.335180 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 3.465 (S_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: 344 Temperature: 1.050000 Total energy: -583.235654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271214 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -186.144 Base-Backbone interact. energy: -0.235 local terms energy: -210.288295 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -57.884 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -551.711979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067966 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.574 local terms energy: -195.650393 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 8.356 (S_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: 344 Temperature: 1.150000 Total energy: -520.781893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239660 (E_RNA) where: Base-Base interactions energy: -344.818 where: short stacking energy: -150.978 Base-Backbone interact. energy: 0.160 local terms energy: -176.582563 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -35.098 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -447.884589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.884589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.008554 (E_RNA) where: Base-Base interactions energy: -279.853 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.843 local terms energy: -167.312892 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -27.981 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: 344 Temperature: 1.250000 Total energy: -386.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.320409 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -108.469 Base-Backbone interact. energy: 0.744 local terms energy: -144.672329 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -29.712 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -393.777297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238518 (E_RNA) where: Base-Base interactions energy: -238.560 where: short stacking energy: -111.726 Base-Backbone interact. energy: -1.538 local terms energy: -154.140091 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -21.189 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: 344 Temperature: 1.350000 Total energy: -342.623668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.623668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.215058 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -80.442 Base-Backbone interact. energy: 0.734 local terms energy: -151.928173 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -12.618 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -730.856540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.856540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.605087 (E_RNA) where: Base-Base interactions energy: -493.299 where: short stacking energy: -214.748 Base-Backbone interact. energy: 0.603 local terms energy: -238.909284 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.749 (S_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: 345 Temperature: 0.950000 Total energy: -697.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.498711 (E_RNA) where: Base-Base interactions energy: -464.440 where: short stacking energy: -222.153 Base-Backbone interact. energy: -1.016 local terms energy: -232.042768 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -68.047 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -666.155416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.155416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.632324 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -195.020 Base-Backbone interact. energy: -0.610 local terms energy: -216.112591 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -60.309 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: 345 Temperature: 1.050000 Total energy: -580.171947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466171 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -179.199 Base-Backbone interact. energy: 0.160 local terms energy: -222.060476 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -53.745 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: 345 Temperature: 1.100000 Total energy: -565.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607058 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -194.181 Base-Backbone interact. energy: -0.147 local terms energy: -201.789377 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 8.570 (S_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: 345 Temperature: 1.150000 Total energy: -542.956348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.956348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.286090 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.647 local terms energy: -192.054635 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.964 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -449.537621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910725 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.396 local terms energy: -158.240275 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -30.933 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -367.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.123185 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -108.401 Base-Backbone interact. energy: 0.875 local terms energy: -165.007930 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -26.353 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: 345 Temperature: 1.300000 Total energy: -375.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.597938 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.688 local terms energy: -151.821279 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -13.067 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: 345 Temperature: 1.350000 Total energy: -338.705142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.705142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.400815 (E_RNA) where: Base-Base interactions energy: -206.445 where: short stacking energy: -95.865 Base-Backbone interact. energy: 3.980 local terms energy: -137.936613 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 1.696 (S_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: 346 Temperature: 0.900000 Total energy: -732.192822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.448312 (E_RNA) where: Base-Base interactions energy: -489.661 where: short stacking energy: -216.000 Base-Backbone interact. energy: -2.208 local terms energy: -240.579055 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -68.777 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -690.705127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.705127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.760930 (E_RNA) where: Base-Base interactions energy: -454.185 where: short stacking energy: -220.999 Base-Backbone interact. energy: -1.083 local terms energy: -235.492988 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -70.285 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: 346 Temperature: 1.000000 Total energy: -674.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.724220 (E_RNA) where: Base-Base interactions energy: -458.730 where: short stacking energy: -204.308 Base-Backbone interact. energy: -1.288 local terms energy: -216.706953 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 1.846 (S_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: 346 Temperature: 1.050000 Total energy: -579.228632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353494 (E_RNA) where: Base-Base interactions energy: -365.401 where: short stacking energy: -194.498 Base-Backbone interact. energy: 1.792 local terms energy: -215.745223 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -57.941 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -601.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484766 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.375 local terms energy: -220.991179 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -58.117 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -510.833882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.963937 (E_RNA) where: Base-Base interactions energy: -327.980 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.876 local terms energy: -194.107673 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 12.130 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -469.949547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.205806 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.063 local terms energy: -174.711856 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -35.384 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -392.989074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.989074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.632424 (E_RNA) where: Base-Base interactions energy: -241.276 where: short stacking energy: -129.564 Base-Backbone interact. energy: -1.493 local terms energy: -150.863817 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.643 (S_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: 346 Temperature: 1.300000 Total energy: -360.071093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.071093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.087240 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -97.080 Base-Backbone interact. energy: -0.795 local terms energy: -139.145118 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -387.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.293725 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.765 local terms energy: -130.742175 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -15.073 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -725.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.110438 (E_RNA) where: Base-Base interactions energy: -500.362 where: short stacking energy: -229.517 Base-Backbone interact. energy: 1.449 local terms energy: -227.197472 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -66.659 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -666.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.326149 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -191.355 Base-Backbone interact. energy: -0.481 local terms energy: -224.595012 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 2.081 (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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -676.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.629779 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -208.304 Base-Backbone interact. energy: -1.776 local terms energy: -227.778290 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -63.257 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -619.498289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.498289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.575529 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -194.228 Base-Backbone interact. energy: -0.890 local terms energy: -200.862927 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -54.923 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.983966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503145 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -186.789 Base-Backbone interact. energy: -2.099 local terms energy: -209.974457 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -50.878 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -502.986525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.986525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642329 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -159.036 Base-Backbone interact. energy: -1.429 local terms energy: -173.529622 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 7.656 (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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -446.377564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.377564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.457609 (E_RNA) where: Base-Base interactions energy: -278.973 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.486 local terms energy: -166.998807 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -25.861 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -421.179103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.263864 (E_RNA) where: Base-Base interactions energy: -250.281 where: short stacking energy: -117.970 Base-Backbone interact. energy: 0.624 local terms energy: -171.607020 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -29.562 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -382.190097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273153 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -114.837 Base-Backbone interact. energy: -2.024 local terms energy: -146.038827 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -19.330 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -351.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.282581 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.582 local terms energy: -134.417694 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -16.960 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -692.180826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.180826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.445339 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -203.277 Base-Backbone interact. energy: 0.465 local terms energy: -217.645448 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 3.265 (S_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: 348 Temperature: 0.950000 Total energy: -723.696212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.696212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.094432 (E_RNA) where: Base-Base interactions energy: -492.026 where: short stacking energy: -236.262 Base-Backbone interact. energy: -0.703 local terms energy: -231.365784 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -72.043 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -677.817279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.817279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.948818 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -208.896 Base-Backbone interact. energy: -0.532 local terms energy: -232.484149 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -64.742 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -605.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107532 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -188.424 Base-Backbone interact. energy: -1.867 local terms energy: -201.692475 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.990 (S_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: 348 Temperature: 1.100000 Total energy: -546.552709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882950 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.275 local terms energy: -208.546145 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 8.330 (S_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: 348 Temperature: 1.150000 Total energy: -492.534873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942136 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.868 local terms energy: -189.659263 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -41.042 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -447.726177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726177 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.552 local terms energy: -162.090161 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -402.319119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.855338 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -104.565 Base-Backbone interact. energy: -0.928 local terms energy: -147.092647 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -25.968 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -360.831904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389641 (E_RNA) where: Base-Base interactions energy: -213.629 where: short stacking energy: -106.670 Base-Backbone interact. energy: 1.256 local terms energy: -149.016707 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -11.688 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -353.886258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.937036 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -91.805 Base-Backbone interact. energy: -0.119 local terms energy: -139.401213 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -692.930260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.930260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.336076 (E_RNA) where: Base-Base interactions energy: -472.255 where: short stacking energy: -204.614 Base-Backbone interact. energy: -1.639 local terms energy: -222.441761 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 3.406 (S_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: 349 Temperature: 0.950000 Total energy: -708.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.738772 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -220.531 Base-Backbone interact. energy: -2.364 local terms energy: -223.178921 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -66.543 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: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -669.098175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.098175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.223242 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -206.358 Base-Backbone interact. energy: -1.329 local terms energy: -217.883507 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -63.424 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -562.069417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925732 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -173.173 Base-Backbone interact. energy: -2.268 local terms energy: -208.451877 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 10.856 (S_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: 349 Temperature: 1.100000 Total energy: -621.167243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.221833 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.856 local terms energy: -219.887696 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -56.538 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -458.657073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.603242 (E_RNA) where: Base-Base interactions energy: -286.012 where: short stacking energy: -130.418 Base-Backbone interact. energy: -1.857 local terms energy: -172.734538 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 1.946 (S_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: 349 Temperature: 1.200000 Total energy: -471.975819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086190 (E_RNA) where: Base-Base interactions energy: -283.714 where: short stacking energy: -138.392 Base-Backbone interact. energy: -1.130 local terms energy: -187.242801 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -37.397 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -384.151830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.151830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885527 (E_RNA) where: Base-Base interactions energy: -229.557 where: short stacking energy: -107.937 Base-Backbone interact. energy: 0.151 local terms energy: -155.479690 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -359.663804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.696168 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -98.179 Base-Backbone interact. energy: 2.466 local terms energy: -148.871561 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -13.698 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -371.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.805078 (E_RNA) where: Base-Base interactions energy: -227.141 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.933 local terms energy: -143.731254 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -11.821 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -694.193996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.193996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884013 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -216.419 Base-Backbone interact. energy: -2.133 local terms energy: -222.023249 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 6.690 (S_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: 350 Temperature: 0.950000 Total energy: -708.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.429532 (E_RNA) where: Base-Base interactions energy: -480.554 where: short stacking energy: -205.907 Base-Backbone interact. energy: -1.173 local terms energy: -227.702670 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -64.851 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -668.627174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.627174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.816114 (E_RNA) where: Base-Base interactions energy: -445.984 where: short stacking energy: -190.276 Base-Backbone interact. energy: -1.157 local terms energy: -221.675644 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -59.028 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -584.296995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593236 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -189.512 Base-Backbone interact. energy: -0.879 local terms energy: -210.639151 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -53.899 Dist. restrs. and SS energy: 8.296 (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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -504.451573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.451573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.696960 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -150.488 Base-Backbone interact. energy: -1.233 local terms energy: -191.754655 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -34.836 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -583.268832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823489 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -180.633 Base-Backbone interact. energy: -0.210 local terms energy: -199.200059 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -53.050 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -447.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598637 (E_RNA) where: Base-Base interactions energy: -278.521 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.855 local terms energy: -168.222620 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -27.302 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -440.634844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.703356 (E_RNA) where: Base-Base interactions energy: -276.591 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.116 local terms energy: -163.996685 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -27.089 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: 350 Temperature: 1.300000 Total energy: -366.149572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.149572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.590774 (E_RNA) where: Base-Base interactions energy: -230.678 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.749 local terms energy: -135.163785 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -11.449 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -355.754434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.754434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805267 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -93.171 Base-Backbone interact. energy: -1.047 local terms energy: -140.017939 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -706.074911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.074911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.074570 (E_RNA) where: Base-Base interactions energy: -489.133 where: short stacking energy: -214.564 Base-Backbone interact. energy: -1.678 local terms energy: -222.263271 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 7.000 (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: 351 Temperature: 0.950000 Total energy: -699.474160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.474160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.659036 (E_RNA) where: Base-Base interactions energy: -471.569 where: short stacking energy: -201.887 Base-Backbone interact. energy: 0.510 local terms energy: -228.599127 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -62.028 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -654.815524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.928921 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -210.391 Base-Backbone interact. energy: -0.947 local terms energy: -205.617622 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -60.247 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -509.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976896 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.024 local terms energy: -187.592698 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -30.256 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.133053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244297 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -169.123 Base-Backbone interact. energy: -2.089 local terms energy: -208.904151 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 9.111 (S_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: -575.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707155 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -187.209 Base-Backbone interact. energy: 0.081 local terms energy: -204.275179 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -57.971 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -460.502872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.502872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.661974 (E_RNA) where: Base-Base interactions energy: -287.302 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.653 local terms energy: -172.707103 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -32.269 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: 351 Temperature: 1.250000 Total energy: -443.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088472 (E_RNA) where: Base-Base interactions energy: -262.415 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.894 local terms energy: -180.779356 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -378.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371714 (E_RNA) where: Base-Base interactions energy: -223.201 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.431 local terms energy: -154.740171 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -19.888 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -371.529993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.529993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.754487 (E_RNA) where: Base-Base interactions energy: -235.176 where: short stacking energy: -118.094 Base-Backbone interact. energy: 0.824 local terms energy: -137.402707 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -11.232 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -726.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.975742 (E_RNA) where: Base-Base interactions energy: -494.545 where: short stacking energy: -218.286 Base-Backbone interact. energy: -0.339 local terms energy: -232.091668 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -66.779 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -694.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.944295 (E_RNA) where: Base-Base interactions energy: -472.572 where: short stacking energy: -212.779 Base-Backbone interact. energy: -1.337 local terms energy: -226.035959 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 5.172 (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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -653.067678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.067678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.100597 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -195.859 Base-Backbone interact. energy: -1.647 local terms energy: -200.967970 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -57.619 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -535.471589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343546 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -168.400 Base-Backbone interact. energy: 0.589 local terms energy: -201.343242 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.872 (S_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: 352 Temperature: 1.100000 Total energy: -561.201109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398439 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -173.667 Base-Backbone interact. energy: -1.022 local terms energy: -204.978169 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -51.789 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -555.575579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846335 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.805 local terms energy: -207.052990 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -49.128 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -454.538866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.538866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.015799 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.422 local terms energy: -166.564134 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -31.555 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -427.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.692012 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -133.720 Base-Backbone interact. energy: 0.089 local terms energy: -166.341189 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -29.269 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: 352 Temperature: 1.300000 Total energy: -364.783797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.991822 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -111.574 Base-Backbone interact. energy: 0.198 local terms energy: -148.229702 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -20.618 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -370.227319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.552427 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -110.371 Base-Backbone interact. energy: -1.055 local terms energy: -141.167358 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -16.495 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -735.643788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.643788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.017286 (E_RNA) where: Base-Base interactions energy: -492.514 where: short stacking energy: -221.320 Base-Backbone interact. energy: -0.866 local terms energy: -242.637717 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -68.486 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -693.247286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.302338 (E_RNA) where: Base-Base interactions energy: -479.660 where: short stacking energy: -209.367 Base-Backbone interact. energy: -1.586 local terms energy: -216.055860 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -665.980615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.980615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.185917 (E_RNA) where: Base-Base interactions energy: -445.474 where: short stacking energy: -195.330 Base-Backbone interact. energy: -1.116 local terms energy: -219.596696 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -61.713 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -574.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587538 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -194.099 Base-Backbone interact. energy: -0.583 local terms energy: -210.614143 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 8.308 (S_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: 353 Temperature: 1.100000 Total energy: -547.915858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.635269 (E_RNA) where: Base-Base interactions energy: -345.623 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.357 local terms energy: -202.654674 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -54.087 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -549.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354085 (E_RNA) where: Base-Base interactions energy: -346.723 where: short stacking energy: -160.094 Base-Backbone interact. energy: -1.288 local terms energy: -202.343875 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -44.423 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -461.107913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.107913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.523775 (E_RNA) where: Base-Base interactions energy: -290.802 where: short stacking energy: -131.501 Base-Backbone interact. energy: 1.579 local terms energy: -172.301193 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -34.750 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -398.443644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.443644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456290 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -127.729 Base-Backbone interact. energy: -1.280 local terms energy: -148.797412 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -25.400 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -398.942720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.942720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018576 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.299 local terms energy: -145.886731 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -339.392333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.928749 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -106.259 Base-Backbone interact. energy: 3.913 local terms energy: -134.811158 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -10.537 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -725.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.709854 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -217.731 Base-Backbone interact. energy: -0.963 local terms energy: -229.196641 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -63.941 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -701.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.654510 (E_RNA) where: Base-Base interactions energy: -478.388 where: short stacking energy: -206.709 Base-Backbone interact. energy: -1.642 local terms energy: -228.624408 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 7.277 (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: 354 Temperature: 1.000000 Total energy: -684.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.284610 (E_RNA) where: Base-Base interactions energy: -461.246 where: short stacking energy: -195.158 Base-Backbone interact. energy: -0.254 local terms energy: -222.784568 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -64.223 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -586.790665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060679 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -189.199 Base-Backbone interact. energy: -1.011 local terms energy: -207.108208 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 9.270 (S_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: -577.657941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698483 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.915 local terms energy: -203.865901 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -48.500 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -511.605709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959737 (E_RNA) where: Base-Base interactions energy: -312.319 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.790 local terms energy: -198.850186 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.629 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -480.919705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065240 (E_RNA) where: Base-Base interactions energy: -299.798 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.687 local terms energy: -180.580003 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -376.772966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.291817 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -104.104 Base-Backbone interact. energy: 2.278 local terms energy: -155.257833 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -22.849 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -353.629793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.629793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751867 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -100.218 Base-Backbone interact. energy: 0.354 local terms energy: -155.523484 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 1.122 (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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -372.686912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.016633 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -98.889 Base-Backbone interact. energy: 2.178 local terms energy: -169.521862 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -24.620 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -731.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644134 (E_RNA) where: Base-Base interactions energy: -497.501 where: short stacking energy: -221.906 Base-Backbone interact. energy: -1.264 local terms energy: -232.879323 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -70.635 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: 355 Temperature: 0.950000 Total energy: -682.720591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.720591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.922308 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -200.684 Base-Backbone interact. energy: -2.555 local terms energy: -225.824260 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -62.194 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: 355 Temperature: 1.000000 Total energy: -672.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.234732 (E_RNA) where: Base-Base interactions energy: -467.556 where: short stacking energy: -191.179 Base-Backbone interact. energy: -1.715 local terms energy: -204.963928 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 1.984 (S_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: -613.847914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.259907 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -190.946 Base-Backbone interact. energy: 1.851 local terms energy: -215.281291 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -57.009 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -569.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304743 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -185.315 Base-Backbone interact. energy: -1.374 local terms energy: -202.691598 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 8.877 (S_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: -470.714137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.714137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059483 (E_RNA) where: Base-Base interactions energy: -284.943 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.609 local terms energy: -186.507678 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -478.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939272 (E_RNA) where: Base-Base interactions energy: -305.594 where: short stacking energy: -139.115 Base-Backbone interact. energy: -1.632 local terms energy: -171.712996 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.854 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -378.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.488927 (E_RNA) where: Base-Base interactions energy: -217.460 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.406 local terms energy: -160.622917 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -17.983 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -378.113464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.113464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166643 (E_RNA) where: Base-Base interactions energy: -228.433 where: short stacking energy: -107.151 Base-Backbone interact. energy: 2.010 local terms energy: -151.743117 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -366.796306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.796306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088301 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.352 local terms energy: -141.196660 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -742.476322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.821596 (E_RNA) where: Base-Base interactions energy: -507.249 where: short stacking energy: -225.757 Base-Backbone interact. energy: -0.941 local terms energy: -234.632043 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -65.828 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -691.211084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.211084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.759902 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.873 local terms energy: -216.331565 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -56.765 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -686.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.397886 (E_RNA) where: Base-Base interactions energy: -493.713 where: short stacking energy: -199.631 Base-Backbone interact. energy: -1.699 local terms energy: -195.985571 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 4.831 (S_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: -584.594691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829000 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.718 local terms energy: -192.873574 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -40.918 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -543.871918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008490 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.588 local terms energy: -186.374640 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -470.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995343 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.793 local terms energy: -171.714747 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -33.146 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -461.013094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.013094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.044391 (E_RNA) where: Base-Base interactions energy: -291.837 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.042 local terms energy: -169.165086 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -388.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405284 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.819 local terms energy: -159.327378 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -25.317 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -386.012340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.012340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.709585 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -92.697 Base-Backbone interact. energy: -2.182 local terms energy: -151.776194 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -16.088 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -348.581906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992908 (E_RNA) where: Base-Base interactions energy: -194.893 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.340 local terms energy: -153.759467 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -15.236 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -721.850872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.113630 (E_RNA) where: Base-Base interactions energy: -495.741 where: short stacking energy: -224.545 Base-Backbone interact. energy: -0.783 local terms energy: -225.589071 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -65.019 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -692.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.934571 (E_RNA) where: Base-Base interactions energy: -460.757 where: short stacking energy: -203.212 Base-Backbone interact. energy: -1.726 local terms energy: -230.451865 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -67.311 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -695.483939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.483939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.952675 (E_RNA) where: Base-Base interactions energy: -481.029 where: short stacking energy: -200.018 Base-Backbone interact. energy: -1.605 local terms energy: -215.319151 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 2.469 (S_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: 357 Temperature: 1.050000 Total energy: -582.182511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235770 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -185.724 Base-Backbone interact. energy: -1.256 local terms energy: -194.076380 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -42.645 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: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -533.121433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.121433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543698 (E_RNA) where: Base-Base interactions energy: -336.394 where: short stacking energy: -170.244 Base-Backbone interact. energy: 0.290 local terms energy: -205.439059 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 8.422 (S_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: 357 Temperature: 1.150000 Total energy: -519.896731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029225 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -168.605 Base-Backbone interact. energy: -1.759 local terms energy: -175.925057 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -43.448 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -463.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584317 (E_RNA) where: Base-Base interactions energy: -300.106 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.456 local terms energy: -163.022430 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -40.301 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -417.836645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.610239 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -127.139 Base-Backbone interact. energy: 0.257 local terms energy: -158.157112 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -23.307 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -379.885915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.885915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.009886 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -115.271 Base-Backbone interact. energy: 0.686 local terms energy: -150.623595 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.038 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -333.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685745 (E_RNA) where: Base-Base interactions energy: -184.008 where: short stacking energy: -100.648 Base-Backbone interact. energy: 0.651 local terms energy: -151.328064 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 1.307 (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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -721.756480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.756480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.382560 (E_RNA) where: Base-Base interactions energy: -492.711 where: short stacking energy: -203.960 Base-Backbone interact. energy: -0.867 local terms energy: -228.804760 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.626 (S_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: 358 Temperature: 0.950000 Total energy: -692.131998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.131998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.374388 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -207.245 Base-Backbone interact. energy: -1.169 local terms energy: -224.189694 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -66.481 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -674.981903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.981903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.422879 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -193.356 Base-Backbone interact. energy: -2.313 local terms energy: -193.615823 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 6.441 (S_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: 358 Temperature: 1.050000 Total energy: -583.808638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868564 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -170.736 Base-Backbone interact. energy: 1.246 local terms energy: -208.714266 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -45.668 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: 358 Temperature: 1.100000 Total energy: -560.159905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764625 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.865 local terms energy: -187.108279 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 11.605 (S_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: 358 Temperature: 1.150000 Total energy: -502.503660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.503660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902299 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -162.579 Base-Backbone interact. energy: 0.660 local terms energy: -180.172743 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -442.607083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.010245 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -122.635 Base-Backbone interact. energy: 0.010 local terms energy: -178.813806 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -32.427 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -409.200414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.200414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.464487 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -126.149 Base-Backbone interact. energy: 2.591 local terms energy: -163.720544 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -25.368 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -360.659095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.526947 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.254 local terms energy: -137.963815 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.868 (S_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: 358 Temperature: 1.350000 Total energy: -328.956827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.253363 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.732 local terms energy: -143.501458 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 1.297 (S_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: -721.814986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.093699 (E_RNA) where: Base-Base interactions energy: -503.150 where: short stacking energy: -216.611 Base-Backbone interact. energy: -1.275 local terms energy: -217.668780 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -64.280 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: 359 Temperature: 0.950000 Total energy: -681.393620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.393620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.443871 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -216.591 Base-Backbone interact. energy: -1.162 local terms energy: -231.863075 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -70.026 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: 359 Temperature: 1.000000 Total energy: -677.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.626577 (E_RNA) where: Base-Base interactions energy: -469.950 where: short stacking energy: -204.955 Base-Backbone interact. energy: -1.541 local terms energy: -208.136408 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -563.901828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893269 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -166.323 Base-Backbone interact. energy: 1.102 local terms energy: -197.070353 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 11.991 (S_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: 359 Temperature: 1.100000 Total energy: -560.740810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814777 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.874 local terms energy: -194.624788 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -55.201 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -441.824007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.824007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906740 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.870 local terms energy: -175.358341 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -28.390 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -450.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.713157 (E_RNA) where: Base-Base interactions energy: -268.815 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.676 local terms energy: -181.222845 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -34.170 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -389.433691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.433691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.088389 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.589 local terms energy: -141.567463 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.655 (S_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: 359 Temperature: 1.300000 Total energy: -394.928800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.928800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036448 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.773 local terms energy: -146.441720 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -21.692 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -331.379122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674907 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -78.623 Base-Backbone interact. energy: 2.282 local terms energy: -132.791826 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: 1.326 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -730.040674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.040674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.427496 (E_RNA) where: Base-Base interactions energy: -492.133 where: short stacking energy: -225.660 Base-Backbone interact. energy: -0.551 local terms energy: -237.743607 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -64.803 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -679.432965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.432965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.534808 (E_RNA) where: Base-Base interactions energy: -454.902 where: short stacking energy: -205.193 Base-Backbone interact. energy: 0.242 local terms energy: -224.874504 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -61.928 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -691.462018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.462018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.439902 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -204.081 Base-Backbone interact. energy: -1.110 local terms energy: -228.071753 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -60.105 Dist. restrs. and SS energy: 4.978 (S_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: 360 Temperature: 1.050000 Total energy: -553.548613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179582 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.656 local terms energy: -192.658939 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 7.631 (S_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: 360 Temperature: 1.100000 Total energy: -576.387529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514741 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.802 local terms energy: -207.906167 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -53.377 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -475.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.711289 (E_RNA) where: Base-Base interactions energy: -284.973 where: short stacking energy: -140.522 Base-Backbone interact. energy: -1.849 local terms energy: -188.888667 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -37.854 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -482.934518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.934518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.957180 (E_RNA) where: Base-Base interactions energy: -318.563 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.410 local terms energy: -163.984019 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.505 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -416.327271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.327271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.953757 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.406 local terms energy: -165.344398 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.626 (S_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: 360 Temperature: 1.300000 Total energy: -447.065935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.065935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.232747 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.722 local terms energy: -161.194711 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -25.483 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: 360 Temperature: 1.350000 Total energy: -348.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.764240 (E_RNA) where: Base-Base interactions energy: -219.458 where: short stacking energy: -98.281 Base-Backbone interact. energy: -1.346 local terms energy: -127.959601 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -9.447 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -722.928122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.928122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.015567 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -224.875 Base-Backbone interact. energy: 0.750 local terms energy: -234.351929 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -65.350 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: 361 Temperature: 0.950000 Total energy: -671.957207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.957207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.113222 (E_RNA) where: Base-Base interactions energy: -453.581 where: short stacking energy: -197.986 Base-Backbone interact. energy: -0.667 local terms energy: -217.864710 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -58.936 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: 361 Temperature: 1.000000 Total energy: -681.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.739373 (E_RNA) where: Base-Base interactions energy: -483.216 where: short stacking energy: -211.545 Base-Backbone interact. energy: 0.929 local terms energy: -201.452691 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 2.665 (S_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: 361 Temperature: 1.050000 Total energy: -549.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047567 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.767 local terms energy: -198.383454 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 8.965 (S_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: 361 Temperature: 1.100000 Total energy: -559.793862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114176 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.180 local terms energy: -221.533622 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -57.095 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -488.269591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.269591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.432465 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.635 local terms energy: -161.478346 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -37.408 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -464.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856135 (E_RNA) where: Base-Base interactions energy: -278.196 where: short stacking energy: -135.108 Base-Backbone interact. energy: -1.372 local terms energy: -185.287294 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -31.351 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -433.133405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.133405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.212762 (E_RNA) where: Base-Base interactions energy: -281.143 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.848 local terms energy: -151.222122 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -27.037 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -410.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.130359 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -106.685 Base-Backbone interact. energy: 0.963 local terms energy: -150.441726 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -373.243995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.243995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.123039 (E_RNA) where: Base-Base interactions energy: -215.322 where: short stacking energy: -109.686 Base-Backbone interact. energy: 3.803 local terms energy: -162.604345 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.879 (S_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: 362 Temperature: 0.900000 Total energy: -723.274915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.274915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.498301 (E_RNA) where: Base-Base interactions energy: -490.795 where: short stacking energy: -219.702 Base-Backbone interact. energy: -1.426 local terms energy: -231.277677 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -63.596 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -675.800073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.800073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.170802 (E_RNA) where: Base-Base interactions energy: -450.328 where: short stacking energy: -203.484 Base-Backbone interact. energy: -0.853 local terms energy: -224.989596 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -61.663 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -665.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.772000 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -193.520 Base-Backbone interact. energy: -1.811 local terms energy: -207.847633 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 2.928 (S_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: -563.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776306 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -178.418 Base-Backbone interact. energy: -0.369 local terms energy: -192.838384 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 7.750 (S_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: 362 Temperature: 1.100000 Total energy: -557.655555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751210 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.277 local terms energy: -216.197440 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -49.206 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -468.455514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.455514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.589267 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.222 local terms energy: -181.695319 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -427.338102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.338102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.589895 (E_RNA) where: Base-Base interactions energy: -273.058 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.792 local terms energy: -153.739985 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -25.355 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: 362 Temperature: 1.250000 Total energy: -455.880069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.416484 (E_RNA) where: Base-Base interactions energy: -270.328 where: short stacking energy: -123.614 Base-Backbone interact. energy: 0.188 local terms energy: -186.276614 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -32.267 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -409.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.521189 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.711 local terms energy: -151.309426 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -396.591238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.591238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.665601 (E_RNA) where: Base-Base interactions energy: -237.640 where: short stacking energy: -120.737 Base-Backbone interact. energy: -1.044 local terms energy: -158.981928 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 1.074 (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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -733.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.652853 (E_RNA) where: Base-Base interactions energy: -493.175 where: short stacking energy: -220.370 Base-Backbone interact. energy: 0.101 local terms energy: -240.579286 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -64.047 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -690.604599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.656776 (E_RNA) where: Base-Base interactions energy: -476.090 where: short stacking energy: -204.612 Base-Backbone interact. energy: 0.363 local terms energy: -217.929793 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 3.052 (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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -675.702652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.702652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.771879 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -186.510 Base-Backbone interact. energy: -1.087 local terms energy: -225.009359 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -544.360921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522749 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -166.261 Base-Backbone interact. energy: 0.502 local terms energy: -186.309659 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -40.249 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: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -518.667378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664060 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.414 local terms energy: -206.374995 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 7.997 (S_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: 363 Temperature: 1.150000 Total energy: -469.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.829487 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.133 local terms energy: -187.768639 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -42.490 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -402.602572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.602572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.218997 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.467 local terms energy: -159.009628 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -24.119 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -443.372999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.626536 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -119.980 Base-Backbone interact. energy: -1.350 local terms energy: -185.918396 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -31.769 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: 363 Temperature: 1.300000 Total energy: -388.085711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456185 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -117.998 Base-Backbone interact. energy: 0.713 local terms energy: -149.239877 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -28.021 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -361.475894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.566331 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.832 local terms energy: -146.217745 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -17.576 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -739.715443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.715443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.919125 (E_RNA) where: Base-Base interactions energy: -501.377 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.652 local terms energy: -237.889603 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -70.839 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: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -675.613785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.613785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.877608 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.508 local terms energy: -214.865397 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 7.264 (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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -677.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.403863 (E_RNA) where: Base-Base interactions energy: -454.010 where: short stacking energy: -216.437 Base-Backbone interact. energy: -0.516 local terms energy: -222.877740 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -66.354 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -553.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227881 (E_RNA) where: Base-Base interactions energy: -349.282 where: short stacking energy: -188.823 Base-Backbone interact. energy: -1.891 local terms energy: -203.055201 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.690 (S_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: -562.812732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816561 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -175.736 Base-Backbone interact. energy: -1.471 local terms energy: -204.707044 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -430.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.501529 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -120.208 Base-Backbone interact. energy: -1.067 local terms energy: -164.764209 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -24.633 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -443.462528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.607702 (E_RNA) where: Base-Base interactions energy: -268.243 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.193 local terms energy: -175.171496 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -31.467 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -375.239495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.278072 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -112.427 Base-Backbone interact. energy: 2.527 local terms energy: -152.806772 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -18.891 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: 364 Temperature: 1.300000 Total energy: -425.555925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.555925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.704933 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -123.210 Base-Backbone interact. energy: 0.070 local terms energy: -166.254746 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -31.814 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -328.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.829137 (E_RNA) where: Base-Base interactions energy: -188.219 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.716 local terms energy: -139.893662 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.707 (S_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: -718.297809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.297809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.930763 (E_RNA) where: Base-Base interactions energy: -483.439 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.490 local terms energy: -235.002536 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -65.253 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: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -690.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.686826 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -199.747 Base-Backbone interact. energy: -1.297 local terms energy: -241.629305 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -67.483 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -672.044770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.044770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.695572 (E_RNA) where: Base-Base interactions energy: -473.392 where: short stacking energy: -203.318 Base-Backbone interact. energy: -0.889 local terms energy: -204.414451 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 6.651 (S_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: -561.401424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873713 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -187.676 Base-Backbone interact. energy: -1.277 local terms energy: -201.462416 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 9.472 (S_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: 365 Temperature: 1.100000 Total energy: -533.965056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063788 (E_RNA) where: Base-Base interactions energy: -329.007 where: short stacking energy: -166.116 Base-Backbone interact. energy: -1.282 local terms energy: -203.774559 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -51.988 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -458.969898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.969898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.548826 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.563 local terms energy: -162.149555 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -27.584 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -467.815890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.815890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874321 (E_RNA) where: Base-Base interactions energy: -280.798 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.478 local terms energy: -186.598847 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -42.816 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -387.215898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.669235 (E_RNA) where: Base-Base interactions energy: -206.958 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.705 local terms energy: -180.006030 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -23.927 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -402.590933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.748001 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.852 local terms energy: -166.727223 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -31.420 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -349.794517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.538296 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.647 local terms energy: -140.211901 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 1.744 (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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -690.136246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.136246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.140395 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -199.911 Base-Backbone interact. energy: -1.184 local terms energy: -227.270529 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -707.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.047146 (E_RNA) where: Base-Base interactions energy: -481.391 where: short stacking energy: -209.228 Base-Backbone interact. energy: 0.874 local terms energy: -227.530068 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -63.290 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: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -683.933491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.933491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.256367 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -203.624 Base-Backbone interact. energy: 0.356 local terms energy: -213.997063 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 3.323 (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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -555.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178969 (E_RNA) where: Base-Base interactions energy: -363.754 where: short stacking energy: -177.997 Base-Backbone interact. energy: 0.473 local terms energy: -200.898119 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 8.253 (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: 366 Temperature: 1.100000 Total energy: -509.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159216 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.809 local terms energy: -183.861079 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -33.954 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -493.938442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.938442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.470989 (E_RNA) where: Base-Base interactions energy: -322.408 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.421 local terms energy: -171.641565 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.352 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -467.386270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934863 (E_RNA) where: Base-Base interactions energy: -302.261 where: short stacking energy: -135.944 Base-Backbone interact. energy: 0.017 local terms energy: -165.691470 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -33.915 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -393.495863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.495863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982915 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -109.936 Base-Backbone interact. energy: -1.266 local terms energy: -157.283341 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -30.172 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -383.263192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.263192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405599 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.684 local terms energy: -144.266406 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -15.444 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -345.530054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.530054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.733537 (E_RNA) where: Base-Base interactions energy: -216.037 where: short stacking energy: -103.381 Base-Backbone interact. energy: 1.859 local terms energy: -131.555710 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -18.020 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: 367 Temperature: 0.900000 Total energy: -708.851747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.865815 (E_RNA) where: Base-Base interactions energy: -477.053 where: short stacking energy: -228.610 Base-Backbone interact. energy: -2.506 local terms energy: -229.307055 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -57.615 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -694.317987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.317987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.574980 (E_RNA) where: Base-Base interactions energy: -475.623 where: short stacking energy: -204.245 Base-Backbone interact. energy: -0.439 local terms energy: -222.512826 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 4.257 (S_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: 367 Temperature: 1.000000 Total energy: -684.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.746264 (E_RNA) where: Base-Base interactions energy: -468.609 where: short stacking energy: -208.500 Base-Backbone interact. energy: -0.846 local terms energy: -215.290996 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -62.895 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -553.041665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139858 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -186.738 Base-Backbone interact. energy: 6.164 local terms energy: -203.932166 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -47.885 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: 367 Temperature: 1.100000 Total energy: -527.465896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997940 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -165.770 Base-Backbone interact. energy: 1.963 local terms energy: -185.163986 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 7.532 (S_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: 367 Temperature: 1.150000 Total energy: -522.581268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781381 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -153.517 Base-Backbone interact. energy: -1.047 local terms energy: -193.423906 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -45.429 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -475.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555975 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -140.332 Base-Backbone interact. energy: 1.923 local terms energy: -174.179091 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -32.284 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -393.623369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.623369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.623369 (E_RNA) where: Base-Base interactions energy: -219.292 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.402 local terms energy: -173.929279 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -370.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661102 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -103.552 Base-Backbone interact. energy: 1.609 local terms energy: -159.613656 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -22.603 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -394.914322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.299406 (E_RNA) where: Base-Base interactions energy: -232.979 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.778 local terms energy: -161.541893 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -21.592 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -704.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.715806 (E_RNA) where: Base-Base interactions energy: -473.691 where: short stacking energy: -214.979 Base-Backbone interact. energy: -1.176 local terms energy: -229.848770 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -64.757 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: 368 Temperature: 0.950000 Total energy: -710.578898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.578898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.746045 (E_RNA) where: Base-Base interactions energy: -486.364 where: short stacking energy: -228.014 Base-Backbone interact. energy: -1.813 local terms energy: -229.568924 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 7.167 (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: 368 Temperature: 1.000000 Total energy: -696.138623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.700094 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -211.418 Base-Backbone interact. energy: 2.904 local terms energy: -221.441487 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 0.561 (S_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: 368 Temperature: 1.050000 Total energy: -518.129734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191794 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.299 local terms energy: -191.039337 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -39.887 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -532.115350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731568 (E_RNA) where: Base-Base interactions energy: -331.577 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.751 local terms energy: -208.403440 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 8.616 (S_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: 368 Temperature: 1.150000 Total energy: -487.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.512329 (E_RNA) where: Base-Base interactions energy: -315.016 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.685 local terms energy: -171.811652 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -37.420 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -481.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.895228 (E_RNA) where: Base-Base interactions energy: -296.440 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.897 local terms energy: -184.557889 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -34.259 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -397.764308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.764308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.981997 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -106.175 Base-Backbone interact. energy: -1.264 local terms energy: -141.295594 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -19.157 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: 368 Temperature: 1.300000 Total energy: -373.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.433083 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.540 local terms energy: -142.483140 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -19.619 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -369.596463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.596463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.946430 (E_RNA) where: Base-Base interactions energy: -234.865 where: short stacking energy: -99.639 Base-Backbone interact. energy: 0.020 local terms energy: -135.101193 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -11.456 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -713.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.941758 (E_RNA) where: Base-Base interactions energy: -479.395 where: short stacking energy: -215.990 Base-Backbone interact. energy: -2.339 local terms energy: -232.207733 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -61.293 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -718.177767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.177767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.915502 (E_RNA) where: Base-Base interactions energy: -504.191 where: short stacking energy: -224.492 Base-Backbone interact. energy: -1.155 local terms energy: -219.569201 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 6.738 (S_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: 369 Temperature: 1.000000 Total energy: -694.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.282008 (E_RNA) where: Base-Base interactions energy: -480.166 where: short stacking energy: -211.929 Base-Backbone interact. energy: -1.844 local terms energy: -212.271288 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -58.165 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: 369 Temperature: 1.050000 Total energy: -576.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221638 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.245 local terms energy: -207.861011 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 7.514 (S_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: 369 Temperature: 1.100000 Total energy: -505.034276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771424 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.660 local terms energy: -192.239033 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -41.940 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -493.953769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.388830 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -152.138 Base-Backbone interact. energy: 0.055 local terms energy: -171.781545 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -38.585 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -459.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.632862 (E_RNA) where: Base-Base interactions energy: -288.449 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.932 local terms energy: -170.251478 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -20.388 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -417.547119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.547119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292392 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -116.630 Base-Backbone interact. energy: -1.190 local terms energy: -148.158718 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 1.745 (S_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: 369 Temperature: 1.300000 Total energy: -383.146946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.146946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677168 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -101.117 Base-Backbone interact. energy: 0.727 local terms energy: -147.602169 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -20.486 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -386.946689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.946689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.203460 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.414 local terms energy: -136.146151 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -25.272 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -740.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.432108 (E_RNA) where: Base-Base interactions energy: -511.644 where: short stacking energy: -221.795 Base-Backbone interact. energy: -0.858 local terms energy: -232.930113 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 4.967 (S_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: 370 Temperature: 0.950000 Total energy: -679.436462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.436462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.784490 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -205.108 Base-Backbone interact. energy: -0.792 local terms energy: -231.259145 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -59.561 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -684.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.002200 (E_RNA) where: Base-Base interactions energy: -463.256 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.586 local terms energy: -221.160405 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -59.412 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -565.082946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961780 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -181.876 Base-Backbone interact. energy: 0.105 local terms energy: -207.237514 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 7.879 (S_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: -522.824768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.824768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227247 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.469 local terms energy: -187.720817 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.217 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -519.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066387 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.149 local terms energy: -198.161280 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -451.897890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.897890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201745 (E_RNA) where: Base-Base interactions energy: -269.150 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.906 local terms energy: -182.145217 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -31.713 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -454.162267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.376339 (E_RNA) where: Base-Base interactions energy: -286.067 where: short stacking energy: -125.346 Base-Backbone interact. energy: -2.233 local terms energy: -166.075771 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.867 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -397.128376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.598514 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.728 local terms energy: -147.910923 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -29.837 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -370.704757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.024568 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.809 local terms energy: -134.126555 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -705.942064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.942064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.391140 (E_RNA) where: Base-Base interactions energy: -481.842 where: short stacking energy: -217.350 Base-Backbone interact. energy: -0.779 local terms energy: -228.769860 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 5.449 (S_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: 371 Temperature: 0.950000 Total energy: -705.263619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.263619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.574453 (E_RNA) where: Base-Base interactions energy: -472.875 where: short stacking energy: -204.000 Base-Backbone interact. energy: -1.134 local terms energy: -231.565399 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -60.071 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -661.775789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.775789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.728532 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -195.248 Base-Backbone interact. energy: -1.557 local terms energy: -226.508905 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.953 (S_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: 371 Temperature: 1.050000 Total energy: -576.643344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738866 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.849 local terms energy: -201.673273 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 8.096 (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: 371 Temperature: 1.100000 Total energy: -525.790795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829420 (E_RNA) where: Base-Base interactions energy: -322.514 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.755 local terms energy: -203.560658 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -45.528 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -533.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627682 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.890 local terms energy: -181.381453 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -452.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558433 (E_RNA) where: Base-Base interactions energy: -286.654 where: short stacking energy: -128.101 Base-Backbone interact. energy: 1.917 local terms energy: -168.821280 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -31.952 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -441.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908419 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -139.580 Base-Backbone interact. energy: 1.936 local terms energy: -164.437725 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -25.224 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: 371 Temperature: 1.300000 Total energy: -375.799814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.799814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432828 (E_RNA) where: Base-Base interactions energy: -221.899 where: short stacking energy: -113.983 Base-Backbone interact. energy: 0.351 local terms energy: -154.884171 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -25.722 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -338.043969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674450 (E_RNA) where: Base-Base interactions energy: -187.616 where: short stacking energy: -90.365 Base-Backbone interact. energy: -1.495 local terms energy: -149.563217 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -10.695 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -726.909444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.909444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.460538 (E_RNA) where: Base-Base interactions energy: -503.745 where: short stacking energy: -214.786 Base-Backbone interact. energy: -1.474 local terms energy: -222.241072 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -59.462 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -700.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.045001 (E_RNA) where: Base-Base interactions energy: -484.485 where: short stacking energy: -223.966 Base-Backbone interact. energy: -0.683 local terms energy: -220.877000 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 5.311 (S_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: 372 Temperature: 1.000000 Total energy: -644.748968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.748968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992213 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -189.819 Base-Backbone interact. energy: -0.723 local terms energy: -202.993357 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -54.550 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358761 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -191.385 Base-Backbone interact. energy: 1.515 local terms energy: -204.096819 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 8.710 (S_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: 372 Temperature: 1.100000 Total energy: -571.389793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695962 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -178.401 Base-Backbone interact. energy: 2.075 local terms energy: -202.469512 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -55.686 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -503.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222412 (E_RNA) where: Base-Base interactions energy: -319.312 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.122 local terms energy: -183.787839 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -460.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110035 (E_RNA) where: Base-Base interactions energy: -299.717 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.910 local terms energy: -160.482508 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.831 (S_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: -420.634336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.705714 (E_RNA) where: Base-Base interactions energy: -265.222 where: short stacking energy: -130.547 Base-Backbone interact. energy: -2.731 local terms energy: -152.752559 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -21.578 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -365.611004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941580 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -116.279 Base-Backbone interact. energy: 1.631 local terms energy: -121.025859 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -16.417 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -345.345942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.345942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.446694 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -99.840 Base-Backbone interact. energy: 0.001 local terms energy: -141.883656 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 1.101 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -725.836460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.836460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.174578 (E_RNA) where: Base-Base interactions energy: -492.767 where: short stacking energy: -196.982 Base-Backbone interact. energy: -2.086 local terms energy: -231.321727 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -63.615 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -673.295929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.107036 (E_RNA) where: Base-Base interactions energy: -453.469 where: short stacking energy: -205.601 Base-Backbone interact. energy: -1.746 local terms energy: -223.892256 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 5.811 (S_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: -635.183695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.183695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.705353 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -192.118 Base-Backbone interact. energy: -1.052 local terms energy: -224.304271 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.522 (S_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: 373 Temperature: 1.050000 Total energy: -578.206983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527149 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -181.756 Base-Backbone interact. energy: -0.687 local terms energy: -195.428233 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.578 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.001210 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.702 local terms energy: -211.386180 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 7.831 (S_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: 373 Temperature: 1.150000 Total energy: -526.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.340715 (E_RNA) where: Base-Base interactions energy: -334.658 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.204 local terms energy: -192.478926 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -42.756 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -466.805636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.259790 (E_RNA) where: Base-Base interactions energy: -285.495 where: short stacking energy: -149.514 Base-Backbone interact. energy: 1.544 local terms energy: -183.309417 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -35.081 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -387.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407746 (E_RNA) where: Base-Base interactions energy: -242.867 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.785 local terms energy: -143.755744 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -19.598 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -363.654655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.654655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834103 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.517 local terms energy: -152.059525 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -20.115 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -381.331157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.546623 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.521 local terms energy: -148.102185 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -21.243 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -730.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.438019 (E_RNA) where: Base-Base interactions energy: -498.642 where: short stacking energy: -209.644 Base-Backbone interact. energy: -2.531 local terms energy: -229.264790 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -65.085 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: 374 Temperature: 0.950000 Total energy: -691.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.252909 (E_RNA) where: Base-Base interactions energy: -469.886 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.705 local terms energy: -226.661820 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 5.817 (S_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: -671.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.682299 (E_RNA) where: Base-Base interactions energy: -452.737 where: short stacking energy: -213.258 Base-Backbone interact. energy: -1.626 local terms energy: -217.319166 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -64.742 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -581.557262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622300 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.206 local terms energy: -205.060190 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 1.065 (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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -544.802088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466116 (E_RNA) where: Base-Base interactions energy: -360.402 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.508 local terms energy: -195.556136 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 11.664 (S_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: 374 Temperature: 1.150000 Total energy: -509.030032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.030032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203434 (E_RNA) where: Base-Base interactions energy: -325.095 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.873 local terms energy: -183.235032 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -44.343 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -450.030816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.030816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.200758 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.709 local terms energy: -198.656758 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -35.045 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -357.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.117824 (E_RNA) where: Base-Base interactions energy: -211.283 where: short stacking energy: -100.313 Base-Backbone interact. energy: -1.230 local terms energy: -145.605083 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -9.874 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -364.241430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.241430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531497 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.353 local terms energy: -156.641731 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -9.094 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -341.412318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.588222 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -101.728 Base-Backbone interact. energy: -2.090 local terms energy: -134.993986 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -16.590 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -708.481336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.481336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.873509 (E_RNA) where: Base-Base interactions energy: -481.564 where: short stacking energy: -190.411 Base-Backbone interact. energy: -1.277 local terms energy: -226.031906 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -58.791 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -701.035899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.035899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.878548 (E_RNA) where: Base-Base interactions energy: -476.570 where: short stacking energy: -217.688 Base-Backbone interact. energy: -2.313 local terms energy: -226.995073 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 4.843 (S_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: -679.278874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.278874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.304967 (E_RNA) where: Base-Base interactions energy: -450.983 where: short stacking energy: -189.069 Base-Backbone interact. energy: -1.014 local terms energy: -227.307569 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -58.280 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: 375 Temperature: 1.050000 Total energy: -568.273015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761165 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -177.193 Base-Backbone interact. energy: -0.271 local terms energy: -180.154886 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -45.957 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -551.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993293 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.756 local terms energy: -210.074664 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 8.930 (S_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: 375 Temperature: 1.150000 Total energy: -492.449685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.449685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481661 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -147.604 Base-Backbone interact. energy: 0.303 local terms energy: -180.280323 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -481.901315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964832 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -145.034 Base-Backbone interact. energy: -1.316 local terms energy: -164.535500 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -35.238 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: 375 Temperature: 1.250000 Total energy: -366.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.075960 (E_RNA) where: Base-Base interactions energy: -215.357 where: short stacking energy: -90.197 Base-Backbone interact. energy: -2.445 local terms energy: -149.274324 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -14.664 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -370.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.984222 (E_RNA) where: Base-Base interactions energy: -219.039 where: short stacking energy: -110.928 Base-Backbone interact. energy: 0.440 local terms energy: -152.385422 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -19.404 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -360.267115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570887 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -118.604 Base-Backbone interact. energy: 0.095 local terms energy: -149.189475 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -23.406 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -713.318020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.318020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.169305 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -205.554 Base-Backbone interact. energy: 0.314 local terms energy: -222.873460 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.851 (S_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: 376 Temperature: 0.950000 Total energy: -695.479866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.860034 (E_RNA) where: Base-Base interactions energy: -472.689 where: short stacking energy: -223.607 Base-Backbone interact. energy: -2.163 local terms energy: -226.007935 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 5.380 (S_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: 376 Temperature: 1.000000 Total energy: -606.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422311 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -194.411 Base-Backbone interact. energy: -0.567 local terms energy: -221.361023 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -56.087 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -631.964812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.964812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.133758 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -193.780 Base-Backbone interact. energy: -1.260 local terms energy: -219.457187 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -56.484 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -551.819756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142635 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.643 local terms energy: -200.231140 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -489.665172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.789870 (E_RNA) where: Base-Base interactions energy: -313.724 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.910 local terms energy: -175.155650 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -32.380 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -504.645308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.747138 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.300 local terms energy: -170.127436 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -41.502 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: 376 Temperature: 1.250000 Total energy: -383.376967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.376967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475911 (E_RNA) where: Base-Base interactions energy: -230.343 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.954 local terms energy: -152.178485 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -22.525 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -385.538172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725650 (E_RNA) where: Base-Base interactions energy: -233.108 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.250 local terms energy: -152.366952 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -31.432 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -354.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.854974 (E_RNA) where: Base-Base interactions energy: -217.115 where: short stacking energy: -98.920 Base-Backbone interact. energy: -1.300 local terms energy: -137.440090 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.930 (S_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: 377 Temperature: 0.900000 Total energy: -731.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.512574 (E_RNA) where: Base-Base interactions energy: -504.667 where: short stacking energy: -210.565 Base-Backbone interact. energy: -2.204 local terms energy: -224.641328 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -58.269 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -669.709649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.709649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.401789 (E_RNA) where: Base-Base interactions energy: -453.764 where: short stacking energy: -202.049 Base-Backbone interact. energy: -0.767 local terms energy: -220.871333 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 5.692 (S_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: 377 Temperature: 1.000000 Total energy: -623.846913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.876444 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -209.495 Base-Backbone interact. energy: 0.658 local terms energy: -214.692670 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -59.352 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -596.135458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503622 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -196.741 Base-Backbone interact. energy: 0.722 local terms energy: -209.793311 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -56.746 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -565.919559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702641 (E_RNA) where: Base-Base interactions energy: -372.181 where: short stacking energy: -156.421 Base-Backbone interact. energy: -1.339 local terms energy: -201.182816 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 8.783 (S_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: 377 Temperature: 1.150000 Total energy: -495.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.366893 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.922 local terms energy: -166.705459 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -27.033 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -518.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985591 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.842 local terms energy: -186.629889 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -399.023215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.106287 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -126.863 Base-Backbone interact. energy: 1.345 local terms energy: -143.854919 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -350.480387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.480387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319614 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -97.465 Base-Backbone interact. energy: -1.172 local terms energy: -154.019807 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -22.601 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -350.648517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.648517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.195795 (E_RNA) where: Base-Base interactions energy: -223.813 where: short stacking energy: -105.925 Base-Backbone interact. energy: -1.564 local terms energy: -125.818127 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -13.903 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -726.966673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.966673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.007740 (E_RNA) where: Base-Base interactions energy: -500.087 where: short stacking energy: -210.093 Base-Backbone interact. energy: -1.511 local terms energy: -225.409619 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -62.513 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -674.454569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.454569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.168132 (E_RNA) where: Base-Base interactions energy: -464.614 where: short stacking energy: -191.839 Base-Backbone interact. energy: -2.047 local terms energy: -214.507116 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 6.714 (S_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: 378 Temperature: 1.000000 Total energy: -651.931958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.931958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.186274 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -207.598 Base-Backbone interact. energy: -1.878 local terms energy: -204.171658 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -60.515 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -582.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825001 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -192.314 Base-Backbone interact. energy: 0.523 local terms energy: -204.369938 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -53.461 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -543.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412903 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.756 local terms energy: -175.666426 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 8.698 (S_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: 378 Temperature: 1.150000 Total energy: -488.969969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177638 (E_RNA) where: Base-Base interactions energy: -329.041 where: short stacking energy: -138.422 Base-Backbone interact. energy: -0.711 local terms energy: -159.425646 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -509.493166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194806 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.378 local terms energy: -175.461663 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.702 (S_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: 378 Temperature: 1.250000 Total energy: -395.032649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.032649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.454950 (E_RNA) where: Base-Base interactions energy: -251.291 where: short stacking energy: -123.659 Base-Backbone interact. energy: 0.375 local terms energy: -145.539297 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 1.422 (S_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: 378 Temperature: 1.300000 Total energy: -337.212220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.212220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.424756 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.375 local terms energy: -129.330866 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -11.721 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -347.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598086 (E_RNA) where: Base-Base interactions energy: -202.087 where: short stacking energy: -86.379 Base-Backbone interact. energy: 1.457 local terms energy: -146.967318 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -11.543 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -715.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.795342 (E_RNA) where: Base-Base interactions energy: -502.997 where: short stacking energy: -213.034 Base-Backbone interact. energy: 0.316 local terms energy: -213.113745 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.745 (S_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: 379 Temperature: 0.950000 Total energy: -675.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.869462 (E_RNA) where: Base-Base interactions energy: -478.688 where: short stacking energy: -199.113 Base-Backbone interact. energy: -1.456 local terms energy: -201.724823 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 6.149 (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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -657.185508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.185508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.823107 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -190.385 Base-Backbone interact. energy: -3.275 local terms energy: -222.708752 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.638 (S_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: 379 Temperature: 1.050000 Total energy: -603.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061302 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -184.698 Base-Backbone interact. energy: -1.671 local terms energy: -206.317056 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.812 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -541.100537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294618 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -178.499 Base-Backbone interact. energy: -0.278 local terms energy: -196.115681 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 8.194 (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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -470.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845845 (E_RNA) where: Base-Base interactions energy: -293.873 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.152 local terms energy: -176.820774 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -33.731 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: 379 Temperature: 1.200000 Total energy: -506.259461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339511 (E_RNA) where: Base-Base interactions energy: -333.090 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.550 local terms energy: -172.699758 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -36.256 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -385.890460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909567 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.597 local terms energy: -145.954693 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -20.661 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: 379 Temperature: 1.300000 Total energy: -365.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207981 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.900 local terms energy: -149.256034 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -18.595 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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -360.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.399825 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -90.725 Base-Backbone interact. energy: 3.194 local terms energy: -155.790524 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -729.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.264061 (E_RNA) where: Base-Base interactions energy: -498.072 where: short stacking energy: -202.201 Base-Backbone interact. energy: -2.210 local terms energy: -229.982108 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -57.609 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -682.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349163 (E_RNA) where: Base-Base interactions energy: -461.453 where: short stacking energy: -216.248 Base-Backbone interact. energy: -0.468 local terms energy: -226.428316 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 5.825 (S_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: 380 Temperature: 1.000000 Total energy: -619.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.978800 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -190.439 Base-Backbone interact. energy: 1.748 local terms energy: -207.775337 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -54.762 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -610.729537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481937 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -192.586 Base-Backbone interact. energy: -0.637 local terms energy: -212.717067 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 0.752 (S_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: 380 Temperature: 1.100000 Total energy: -531.857666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118580 (E_RNA) where: Base-Base interactions energy: -348.252 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.212 local terms energy: -193.654766 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 10.261 (S_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: 380 Temperature: 1.150000 Total energy: -473.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831523 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.145 local terms energy: -178.565585 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -38.985 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -469.846242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.820220 (E_RNA) where: Base-Base interactions energy: -293.045 where: short stacking energy: -152.351 Base-Backbone interact. energy: 0.775 local terms energy: -178.550037 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.974 (S_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: 380 Temperature: 1.250000 Total energy: -395.480028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.664236 (E_RNA) where: Base-Base interactions energy: -242.204 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.690 local terms energy: -152.770665 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -23.462 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -379.644872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582821 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -112.936 Base-Backbone interact. energy: -1.187 local terms energy: -145.914331 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 5.938 (S_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: 380 Temperature: 1.350000 Total energy: -371.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556812 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -103.157 Base-Backbone interact. energy: -1.500 local terms energy: -158.094308 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -16.492 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -727.720427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.720427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.011043 (E_RNA) where: Base-Base interactions energy: -486.518 where: short stacking energy: -204.604 Base-Backbone interact. energy: -1.676 local terms energy: -239.817951 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -64.969 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -689.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.211537 (E_RNA) where: Base-Base interactions energy: -475.511 where: short stacking energy: -216.103 Base-Backbone interact. energy: -0.956 local terms energy: -220.744374 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 7.370 (S_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: 381 Temperature: 1.000000 Total energy: -633.746609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.861823 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -203.171 Base-Backbone interact. energy: -1.374 local terms energy: -225.938026 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -53.290 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: 381 Temperature: 1.050000 Total energy: -609.809138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011780 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -203.505 Base-Backbone interact. energy: -0.946 local terms energy: -209.247396 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -54.505 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -540.472887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969343 (E_RNA) where: Base-Base interactions energy: -356.671 where: short stacking energy: -171.524 Base-Backbone interact. energy: -1.028 local terms energy: -191.270424 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 8.496 (S_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: 381 Temperature: 1.150000 Total energy: -508.781852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.781852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073173 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -139.961 Base-Backbone interact. energy: -1.405 local terms energy: -172.197240 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.083 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -475.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.724717 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -138.338 Base-Backbone interact. energy: -1.237 local terms energy: -194.998884 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -35.385 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -383.145823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254042 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -103.975 Base-Backbone interact. energy: 4.752 local terms energy: -162.125771 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -20.459 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -395.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975056 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.608 local terms energy: -147.922937 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -352.170640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.170640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.449451 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -97.673 Base-Backbone interact. energy: -1.513 local terms energy: -131.707575 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -11.193 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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -702.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.356431 (E_RNA) where: Base-Base interactions energy: -481.574 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.978 local terms energy: -226.804734 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 7.185 (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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -710.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.768095 (E_RNA) where: Base-Base interactions energy: -471.080 where: short stacking energy: -204.129 Base-Backbone interact. energy: 2.221 local terms energy: -241.909498 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -65.342 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -604.907307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374160 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -197.964 Base-Backbone interact. energy: 1.778 local terms energy: -207.461320 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -57.711 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -599.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678150 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.781 local terms energy: -207.448073 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.803 (S_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: 382 Temperature: 1.100000 Total energy: -578.308979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413070 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.036 local terms energy: -200.876899 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 9.104 (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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -487.485838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.485838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030162 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.454 local terms energy: -185.427822 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -42.602 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -447.472744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.472744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750780 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.018 local terms energy: -175.117133 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -33.641 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -403.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090063 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -139.557 Base-Backbone interact. energy: 0.279 local terms energy: -146.970730 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -30.815 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -400.892749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979062 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.375 local terms energy: -161.042231 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -354.961590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.961590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.357287 (E_RNA) where: Base-Base interactions energy: -223.080 where: short stacking energy: -106.513 Base-Backbone interact. energy: 1.388 local terms energy: -133.665367 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -22.869 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -719.664060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.664060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.979758 (E_RNA) where: Base-Base interactions energy: -493.990 where: short stacking energy: -224.320 Base-Backbone interact. energy: -1.044 local terms energy: -229.945419 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 5.316 (S_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: 383 Temperature: 0.950000 Total energy: -696.170015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.170015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.398120 (E_RNA) where: Base-Base interactions energy: -473.597 where: short stacking energy: -214.236 Base-Backbone interact. energy: -1.142 local terms energy: -221.658793 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -64.306 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -639.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.147720 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -192.443 Base-Backbone interact. energy: -0.948 local terms energy: -206.638176 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -47.536 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: 383 Temperature: 1.050000 Total energy: -615.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637847 (E_RNA) where: Base-Base interactions energy: -400.240 where: short stacking energy: -195.381 Base-Backbone interact. energy: 0.095 local terms energy: -215.492475 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -561.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518881 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -163.875 Base-Backbone interact. energy: -1.252 local terms energy: -205.906438 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 8.702 (S_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: 383 Temperature: 1.150000 Total energy: -483.521794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.521794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.523101 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.851 local terms energy: -176.760852 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -469.471703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.471703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803563 (E_RNA) where: Base-Base interactions energy: -308.208 where: short stacking energy: -135.944 Base-Backbone interact. energy: -1.032 local terms energy: -160.563580 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -31.026 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -375.181112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.181112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294400 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.541 local terms energy: -140.350062 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -21.357 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -378.465347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.465347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650923 (E_RNA) where: Base-Base interactions energy: -250.982 where: short stacking energy: -120.773 Base-Backbone interact. energy: -0.701 local terms energy: -126.967598 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -18.868 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: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -379.733313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076965 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.800 local terms energy: -157.272972 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 1.344 (S_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: 384 Temperature: 0.900000 Total energy: -712.251023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.251023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.591962 (E_RNA) where: Base-Base interactions energy: -480.012 where: short stacking energy: -220.232 Base-Backbone interact. energy: -3.458 local terms energy: -229.122266 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -67.330 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -698.465876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.465876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.324797 (E_RNA) where: Base-Base interactions energy: -474.664 where: short stacking energy: -208.445 Base-Backbone interact. energy: -1.305 local terms energy: -230.355698 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 7.859 (S_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: 384 Temperature: 1.000000 Total energy: -638.993796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.124360 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -191.143 Base-Backbone interact. energy: -1.323 local terms energy: -206.921474 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -51.761 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -594.382038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519550 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -174.179 Base-Backbone interact. energy: 0.723 local terms energy: -201.289798 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -51.290 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -525.911365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938960 (E_RNA) where: Base-Base interactions energy: -328.118 where: short stacking energy: -163.716 Base-Backbone interact. energy: 0.937 local terms energy: -198.757704 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -557.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436096 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -179.885 Base-Backbone interact. energy: -2.007 local terms energy: -198.707720 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 7.531 (S_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: 384 Temperature: 1.200000 Total energy: -469.796048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.796048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969438 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.174 local terms energy: -177.689354 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -35.159 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -383.167719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.167719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287739 (E_RNA) where: Base-Base interactions energy: -224.288 where: short stacking energy: -102.672 Base-Backbone interact. energy: 0.306 local terms energy: -159.305549 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -16.375 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -397.697457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.697457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749081 (E_RNA) where: Base-Base interactions energy: -238.245 where: short stacking energy: -117.536 Base-Backbone interact. energy: -1.201 local terms energy: -158.303392 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -29.153 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -364.761674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.761674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.106571 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.547 local terms energy: -124.436088 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -17.924 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -721.673474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.673474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.061606 (E_RNA) where: Base-Base interactions energy: -475.434 where: short stacking energy: -211.378 Base-Backbone interact. energy: -1.927 local terms energy: -244.700496 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -68.240 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -712.371465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.371465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.765983 (E_RNA) where: Base-Base interactions energy: -488.683 where: short stacking energy: -214.685 Base-Backbone interact. energy: -0.845 local terms energy: -230.237256 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 7.395 (S_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: 385 Temperature: 1.000000 Total energy: -610.156731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.156731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220294 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -183.502 Base-Backbone interact. energy: -0.155 local terms energy: -204.385264 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -48.917 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: 385 Temperature: 1.050000 Total energy: -602.608632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742336 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.745 local terms energy: -204.585790 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -55.899 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095403 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -185.017 Base-Backbone interact. energy: -0.608 local terms energy: -190.226522 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -55.742 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -554.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960590 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -155.418 Base-Backbone interact. energy: 0.016 local terms energy: -197.819425 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 7.618 (S_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: 385 Temperature: 1.200000 Total energy: -466.934106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.934106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.319325 (E_RNA) where: Base-Base interactions energy: -312.303 where: short stacking energy: -133.772 Base-Backbone interact. energy: -1.158 local terms energy: -153.858386 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.891 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -436.926601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.926601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.090696 (E_RNA) where: Base-Base interactions energy: -280.450 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.771 local terms energy: -155.870399 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -30.497 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -376.411803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.538880 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -111.292 Base-Backbone interact. energy: 0.873 local terms energy: -151.867582 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -27.155 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -345.916755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.916755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516153 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -102.503 Base-Backbone interact. energy: 0.585 local terms energy: -143.376992 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -721.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.031141 (E_RNA) where: Base-Base interactions energy: -479.242 where: short stacking energy: -216.995 Base-Backbone interact. energy: -2.815 local terms energy: -239.974696 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -67.695 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -691.028900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.028900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.737760 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -213.628 Base-Backbone interact. energy: -1.128 local terms energy: -229.975817 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 6.709 (S_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: 386 Temperature: 1.000000 Total energy: -649.453212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.453212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.453212 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -201.326 Base-Backbone interact. energy: 0.366 local terms energy: -208.744112 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -52.065 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -604.778856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373419 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.294 local terms energy: -225.289486 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.595 (S_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: 386 Temperature: 1.100000 Total energy: -557.310108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264041 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.975 local terms energy: -192.597771 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 8.954 (S_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: 386 Temperature: 1.150000 Total energy: -535.228230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666118 (E_RNA) where: Base-Base interactions energy: -349.467 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.696 local terms energy: -185.502687 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -45.354 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -477.614588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.614588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.886471 (E_RNA) where: Base-Base interactions energy: -302.272 where: short stacking energy: -148.059 Base-Backbone interact. energy: -1.024 local terms energy: -174.589939 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -32.505 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -408.389493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.389493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.444999 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -108.660 Base-Backbone interact. energy: -1.136 local terms energy: -155.814152 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -9.745 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -378.583524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675040 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.848 local terms energy: -167.371386 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -16.529 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -338.226203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.226203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.571379 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -99.004 Base-Backbone interact. energy: 0.890 local terms energy: -141.097088 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -1.058 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -725.115637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.115637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.799740 (E_RNA) where: Base-Base interactions energy: -492.006 where: short stacking energy: -227.139 Base-Backbone interact. energy: -1.594 local terms energy: -232.199314 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.684 (S_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: 387 Temperature: 0.950000 Total energy: -679.050695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.050695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.656964 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.471 local terms energy: -230.901041 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 5.606 (S_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: 387 Temperature: 1.000000 Total energy: -652.012739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.012739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.211019 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -205.719 Base-Backbone interact. energy: -0.286 local terms energy: -203.385642 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -49.999 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -606.112252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.950014 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.392 local terms energy: -209.012314 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 8.838 (S_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: 387 Temperature: 1.100000 Total energy: -551.939172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079790 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.532 local terms energy: -197.748258 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302106 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -188.454 Base-Backbone interact. energy: 0.048 local terms energy: -188.327719 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -54.030 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -439.398087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.476210 (E_RNA) where: Base-Base interactions energy: -285.401 where: short stacking energy: -142.095 Base-Backbone interact. energy: -1.883 local terms energy: -152.192629 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -30.271 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -396.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117651 (E_RNA) where: Base-Base interactions energy: -246.324 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.307 local terms energy: -150.486831 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.862 (S_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: 387 Temperature: 1.300000 Total energy: -376.901424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.901424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146809 (E_RNA) where: Base-Base interactions energy: -210.670 where: short stacking energy: -99.038 Base-Backbone interact. energy: -1.072 local terms energy: -165.405110 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -23.068 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -349.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303851 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.342 local terms energy: -110.285895 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -719.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.257699 (E_RNA) where: Base-Base interactions energy: -482.657 where: short stacking energy: -216.507 Base-Backbone interact. energy: -1.605 local terms energy: -234.995919 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -65.882 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -688.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969260 (E_RNA) where: Base-Base interactions energy: -477.049 where: short stacking energy: -220.708 Base-Backbone interact. energy: -0.487 local terms energy: -216.433039 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 5.734 (S_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: -641.996309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.996309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.087133 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -201.348 Base-Backbone interact. energy: -0.610 local terms energy: -211.182985 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -47.522 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: 388 Temperature: 1.050000 Total energy: -580.281891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387266 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -179.907 Base-Backbone interact. energy: -0.758 local terms energy: -204.801627 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 9.105 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -560.333090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188409 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.323 local terms energy: -200.482808 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -43.468 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -542.580106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.831477 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -180.785 Base-Backbone interact. energy: -1.520 local terms energy: -192.841167 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -46.605 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -421.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.794081 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -117.541 Base-Backbone interact. energy: 2.531 local terms energy: -168.860158 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -20.704 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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -397.402967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.657392 (E_RNA) where: Base-Base interactions energy: -237.005 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.345 local terms energy: -160.307668 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -25.949 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -410.749451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.749451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.857566 (E_RNA) where: Base-Base interactions energy: -255.625 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.253 local terms energy: -154.979589 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -22.851 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -363.608646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100037 (E_RNA) where: Base-Base interactions energy: -217.883 where: short stacking energy: -85.369 Base-Backbone interact. energy: -2.311 local terms energy: -143.906114 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -13.683 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -735.042642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.042642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.614778 (E_RNA) where: Base-Base interactions energy: -491.903 where: short stacking energy: -231.706 Base-Backbone interact. energy: -1.444 local terms energy: -242.267644 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -70.793 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -704.619841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.619841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.495786 (E_RNA) where: Base-Base interactions energy: -485.141 where: short stacking energy: -206.766 Base-Backbone interact. energy: -1.029 local terms energy: -224.326106 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 5.876 (S_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: 389 Temperature: 1.000000 Total energy: -636.899669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.323472 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -192.647 Base-Backbone interact. energy: -0.988 local terms energy: -214.456703 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -55.266 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.302195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402207 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -178.735 Base-Backbone interact. energy: -1.250 local terms energy: -211.880279 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -49.334 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -582.416719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115961 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -179.496 Base-Backbone interact. energy: -0.560 local terms energy: -208.649570 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 9.699 (S_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: 389 Temperature: 1.150000 Total energy: -507.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497999 (E_RNA) where: Base-Base interactions energy: -327.882 where: short stacking energy: -147.242 Base-Backbone interact. energy: -1.284 local terms energy: -179.331675 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.989 (S_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: 389 Temperature: 1.200000 Total energy: -426.586759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.586759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084508 (E_RNA) where: Base-Base interactions energy: -265.675 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.377 local terms energy: -161.032147 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -30.222 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -364.326333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.326333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536251 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -112.617 Base-Backbone interact. energy: -2.238 local terms energy: -140.261205 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -16.124 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -401.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455287 (E_RNA) where: Base-Base interactions energy: -244.314 where: short stacking energy: -102.186 Base-Backbone interact. energy: -1.816 local terms energy: -155.325738 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -18.294 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -349.219897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234426 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -101.330 Base-Backbone interact. energy: -1.587 local terms energy: -130.342461 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -722.309798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.309798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.338888 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -230.510 Base-Backbone interact. energy: -1.216 local terms energy: -228.600428 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -71.707 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: 390 Temperature: 0.950000 Total energy: -691.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.861565 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -207.246 Base-Backbone interact. energy: 0.521 local terms energy: -219.542663 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 4.531 (S_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: 390 Temperature: 1.000000 Total energy: -668.195050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.195050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.541889 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -195.852 Base-Backbone interact. energy: -1.432 local terms energy: -218.273802 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -54.469 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -582.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244055 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -181.316 Base-Backbone interact. energy: 1.805 local terms energy: -214.403067 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -55.429 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -536.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787028 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.880 local terms energy: -187.894617 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 8.479 (S_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: 390 Temperature: 1.150000 Total energy: -495.944950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.944950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.440909 (E_RNA) where: Base-Base interactions energy: -300.494 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.985 local terms energy: -194.961932 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.496 (S_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: 390 Temperature: 1.200000 Total energy: -414.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.416127 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -135.486 Base-Backbone interact. energy: 2.859 local terms energy: -154.071328 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -26.747 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -381.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658228 (E_RNA) where: Base-Base interactions energy: -228.194 where: short stacking energy: -91.317 Base-Backbone interact. energy: 3.184 local terms energy: -156.648771 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -12.662 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -373.123441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.123441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.601618 (E_RNA) where: Base-Base interactions energy: -215.629 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.903 local terms energy: -157.069123 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -23.830 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) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -354.358447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.358447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.402009 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -100.920 Base-Backbone interact. energy: -1.656 local terms energy: -129.695634 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 1.044 (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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -724.426386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.658943 (E_RNA) where: Base-Base interactions energy: -489.753 where: short stacking energy: -207.899 Base-Backbone interact. energy: 0.076 local terms energy: -234.981694 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -69.177 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: 391 Temperature: 0.950000 Total energy: -680.314688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.314688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593680 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -205.366 Base-Backbone interact. energy: -1.876 local terms energy: -216.925866 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -54.886 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -674.627961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.627961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.076278 (E_RNA) where: Base-Base interactions energy: -469.915 where: short stacking energy: -202.620 Base-Backbone interact. energy: 1.864 local terms energy: -210.025394 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 3.448 (S_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: -550.298899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236189 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -168.465 Base-Backbone interact. energy: -1.010 local terms energy: -195.923500 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 8.937 (S_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: 391 Temperature: 1.100000 Total energy: -496.328411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647613 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.663 local terms energy: -184.234631 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -35.834 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -451.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.350222 (E_RNA) where: Base-Base interactions energy: -280.149 where: short stacking energy: -141.888 Base-Backbone interact. energy: -1.125 local terms energy: -171.075887 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -35.729 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -460.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.962525 (E_RNA) where: Base-Base interactions energy: -289.820 where: short stacking energy: -124.585 Base-Backbone interact. energy: 0.116 local terms energy: -171.258841 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -26.758 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -398.627576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.627576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.720116 (E_RNA) where: Base-Base interactions energy: -235.887 where: short stacking energy: -124.161 Base-Backbone interact. energy: -1.092 local terms energy: -161.740822 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -24.069 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -350.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620202 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -108.973 Base-Backbone interact. energy: -1.163 local terms energy: -144.190820 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -14.675 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -365.416377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.416377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.762421 (E_RNA) where: Base-Base interactions energy: -220.724 where: short stacking energy: -108.469 Base-Backbone interact. energy: 2.916 local terms energy: -147.953964 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -20.580 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -723.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.767815 (E_RNA) where: Base-Base interactions energy: -486.090 where: short stacking energy: -230.245 Base-Backbone interact. energy: -0.641 local terms energy: -237.037386 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -68.143 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: 392 Temperature: 0.950000 Total energy: -678.939588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.939588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.280339 (E_RNA) where: Base-Base interactions energy: -457.936 where: short stacking energy: -213.488 Base-Backbone interact. energy: -0.513 local terms energy: -220.831383 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -59.499 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -683.049618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.049618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.967267 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -200.500 Base-Backbone interact. energy: 0.027 local terms energy: -197.453546 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 3.918 (S_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: 392 Temperature: 1.050000 Total energy: -567.952794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048689 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -194.540 Base-Backbone interact. energy: -0.394 local terms energy: -193.963335 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 9.096 (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: 392 Temperature: 1.100000 Total energy: -550.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343555 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -153.410 Base-Backbone interact. energy: 0.152 local terms energy: -184.299179 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -43.195 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -442.691230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875672 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.978 local terms energy: -160.637123 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -29.891 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -469.859212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192785 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -131.749 Base-Backbone interact. energy: 4.707 local terms energy: -162.836697 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -32.742 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -387.889530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.889530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030644 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.644 local terms energy: -156.693493 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -22.181 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -365.270035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.382106 (E_RNA) where: Base-Base interactions energy: -222.834 where: short stacking energy: -107.315 Base-Backbone interact. energy: 0.311 local terms energy: -142.858941 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -13.201 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -362.696659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.696659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.903081 (E_RNA) where: Base-Base interactions energy: -222.262 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.786 local terms energy: -139.855771 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -9.235 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -722.948888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.948888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.199216 (E_RNA) where: Base-Base interactions energy: -489.066 where: short stacking energy: -226.819 Base-Backbone interact. energy: -0.906 local terms energy: -233.227432 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -66.670 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -713.925307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.925307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.018437 (E_RNA) where: Base-Base interactions energy: -499.491 where: short stacking energy: -210.669 Base-Backbone interact. energy: -0.618 local terms energy: -219.909431 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 6.093 (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: 393 Temperature: 1.000000 Total energy: -679.257281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.257281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.257281 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -207.055 Base-Backbone interact. energy: -0.727 local terms energy: -242.308908 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -562.935566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065608 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -174.255 Base-Backbone interact. energy: 1.052 local terms energy: -228.353806 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 9.130 (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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -532.688123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.688123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.747222 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -178.846 Base-Backbone interact. energy: -1.998 local terms energy: -192.243671 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -45.801 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -466.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.476567 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -133.665 Base-Backbone interact. energy: -1.319 local terms energy: -168.966758 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -28.121 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -451.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.004067 (E_RNA) where: Base-Base interactions energy: -270.029 where: short stacking energy: -127.969 Base-Backbone interact. energy: 1.010 local terms energy: -182.985714 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -39.009 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -407.328766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.328766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.581792 (E_RNA) where: Base-Base interactions energy: -258.125 where: short stacking energy: -117.901 Base-Backbone interact. energy: -2.076 local terms energy: -147.381149 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -19.643 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -351.492299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.492299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845447 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.316 local terms energy: -136.488118 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -7.869 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: 393 Temperature: 1.350000 Total energy: -364.450765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160393 (E_RNA) where: Base-Base interactions energy: -218.581 where: short stacking energy: -101.440 Base-Backbone interact. energy: 0.822 local terms energy: -147.401630 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.710 (S_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: 394 Temperature: 0.900000 Total energy: -725.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481259 (E_RNA) where: Base-Base interactions energy: -494.865 where: short stacking energy: -228.811 Base-Backbone interact. energy: -1.522 local terms energy: -229.093901 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -70.500 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -696.727764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.727764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.180638 (E_RNA) where: Base-Base interactions energy: -481.561 where: short stacking energy: -212.276 Base-Backbone interact. energy: -1.501 local terms energy: -217.118394 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: 3.453 (S_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: 394 Temperature: 1.000000 Total energy: -668.296625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.296625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.424079 (E_RNA) where: Base-Base interactions energy: -453.459 where: short stacking energy: -212.621 Base-Backbone interact. energy: -0.821 local terms energy: -214.144493 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -62.423 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.984634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364689 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -187.137 Base-Backbone interact. energy: 0.064 local terms energy: -211.319518 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 8.380 (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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -564.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244748 (E_RNA) where: Base-Base interactions energy: -352.677 where: short stacking energy: -179.315 Base-Backbone interact. energy: -2.107 local terms energy: -210.460126 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -50.475 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -504.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504308 (E_RNA) where: Base-Base interactions energy: -319.985 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.739 local terms energy: -183.780509 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -426.381506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.739408 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.478 local terms energy: -162.528856 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -393.486798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.486798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.929671 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -106.722 Base-Backbone interact. energy: -1.734 local terms energy: -150.369381 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -367.632987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.915150 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.494 local terms energy: -147.678043 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -11.465 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: 394 Temperature: 1.350000 Total energy: -344.938391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024874 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.580 local terms energy: -150.368715 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -16.490 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: 395 Temperature: 0.900000 Total energy: -717.750607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.465653 (E_RNA) where: Base-Base interactions energy: -479.877 where: short stacking energy: -214.631 Base-Backbone interact. energy: -2.027 local terms energy: -236.560676 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -63.509 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -691.282790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.282790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.428715 (E_RNA) where: Base-Base interactions energy: -464.807 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.475 local terms energy: -226.146566 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -56.274 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -680.642801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.642801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.868221 (E_RNA) where: Base-Base interactions energy: -464.989 where: short stacking energy: -196.510 Base-Backbone interact. energy: -1.125 local terms energy: -220.754183 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 6.225 (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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.981434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454943 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -183.807 Base-Backbone interact. energy: -0.406 local terms energy: -205.873501 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 7.474 (S_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: 395 Temperature: 1.100000 Total energy: -560.201184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565590 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -181.469 Base-Backbone interact. energy: -0.923 local terms energy: -178.585717 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.564 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -418.055193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.055193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727224 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.394 local terms energy: -156.845857 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -31.897 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -482.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.071239 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -145.310 Base-Backbone interact. energy: -1.398 local terms energy: -179.909116 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -414.938705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.938705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.772421 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.750 local terms energy: -154.903878 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.834 (S_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: 395 Temperature: 1.300000 Total energy: -384.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.995274 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -98.746 Base-Backbone interact. energy: -1.148 local terms energy: -152.340855 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -17.451 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -360.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.968402 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -103.176 Base-Backbone interact. energy: 0.617 local terms energy: -129.856467 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -729.155795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.155795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.373882 (E_RNA) where: Base-Base interactions energy: -493.305 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.862 local terms energy: -234.206338 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -69.438 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -695.839287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.008019 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -211.905 Base-Backbone interact. energy: -0.877 local terms energy: -220.733338 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -58.768 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -680.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.030455 (E_RNA) where: Base-Base interactions energy: -469.314 where: short stacking energy: -210.056 Base-Backbone interact. energy: -0.828 local terms energy: -213.888010 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 3.635 (S_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: -591.101042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970410 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -190.475 Base-Backbone interact. energy: -0.374 local terms energy: -202.850153 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 8.869 (S_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: 396 Temperature: 1.100000 Total energy: -552.994246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399610 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -165.846 Base-Backbone interact. energy: -1.196 local terms energy: -184.907233 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.119 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -460.104454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.104454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194323 (E_RNA) where: Base-Base interactions energy: -285.422 where: short stacking energy: -151.391 Base-Backbone interact. energy: 0.452 local terms energy: -175.224366 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -40.468 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: 396 Temperature: 1.200000 Total energy: -476.804108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.264971 (E_RNA) where: Base-Base interactions energy: -308.044 where: short stacking energy: -137.287 Base-Backbone interact. energy: -1.707 local terms energy: -167.514171 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.493 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -449.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069771 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -121.214 Base-Backbone interact. energy: -1.878 local terms energy: -163.204150 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -362.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.433254 (E_RNA) where: Base-Base interactions energy: -218.016 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.493 local terms energy: -144.925113 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.650 (S_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: 396 Temperature: 1.350000 Total energy: -337.696112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.696112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.404384 (E_RNA) where: Base-Base interactions energy: -191.831 where: short stacking energy: -79.563 Base-Backbone interact. energy: 0.064 local terms energy: -147.636715 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 1.708 (S_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: 397 Temperature: 0.900000 Total energy: -732.648529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.648529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.034064 (E_RNA) where: Base-Base interactions energy: -494.154 where: short stacking energy: -236.011 Base-Backbone interact. energy: -2.591 local terms energy: -236.288872 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -70.489 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -689.277704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.277704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.521813 (E_RNA) where: Base-Base interactions energy: -465.904 where: short stacking energy: -216.354 Base-Backbone interact. energy: -0.784 local terms energy: -222.833665 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -59.408 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: 397 Temperature: 1.000000 Total energy: -667.155461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.155461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.974674 (E_RNA) where: Base-Base interactions energy: -457.107 where: short stacking energy: -192.958 Base-Backbone interact. energy: -2.002 local terms energy: -209.865135 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 1.819 (S_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: 397 Temperature: 1.050000 Total energy: -567.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811377 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -198.773 Base-Backbone interact. energy: -0.955 local terms energy: -177.656694 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 8.339 (S_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: 397 Temperature: 1.100000 Total energy: -532.991986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042384 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.010 local terms energy: -184.567864 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.914 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -493.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253814 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.870 local terms energy: -194.750222 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -38.371 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -428.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.084059 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -135.219 Base-Backbone interact. energy: -2.854 local terms energy: -164.692345 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.215 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -434.270633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.270633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.897537 (E_RNA) where: Base-Base interactions energy: -259.608 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.129 local terms energy: -175.159934 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -43.781 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -375.880453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.473765 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -100.316 Base-Backbone interact. energy: 0.713 local terms energy: -140.091224 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -7.946 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -342.677073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.677073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.654598 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -91.685 Base-Backbone interact. energy: -1.180 local terms energy: -147.060939 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.978 (S_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: 398 Temperature: 0.900000 Total energy: -717.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.156427 (E_RNA) where: Base-Base interactions energy: -497.239 where: short stacking energy: -221.705 Base-Backbone interact. energy: -1.163 local terms energy: -218.754200 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -66.569 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -683.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210968 (E_RNA) where: Base-Base interactions energy: -469.734 where: short stacking energy: -224.035 Base-Backbone interact. energy: 0.278 local terms energy: -214.755326 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 0.772 (S_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: 398 Temperature: 1.000000 Total energy: -679.415009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.415009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.084231 (E_RNA) where: Base-Base interactions energy: -463.485 where: short stacking energy: -185.615 Base-Backbone interact. energy: -2.023 local terms energy: -215.576188 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 1.669 (S_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: 398 Temperature: 1.050000 Total energy: -584.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642491 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -177.210 Base-Backbone interact. energy: -1.116 local terms energy: -221.294764 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 7.733 (S_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: 398 Temperature: 1.100000 Total energy: -533.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.575547 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -157.697 Base-Backbone interact. energy: 0.562 local terms energy: -191.155140 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -38.349 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: 398 Temperature: 1.150000 Total energy: -432.001978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.734479 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.845 local terms energy: -169.857978 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.733 (S_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: 398 Temperature: 1.200000 Total energy: -448.843156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.843156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.272326 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.536 local terms energy: -164.571576 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.962 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -428.589745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.589745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.915834 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.241 local terms energy: -142.325855 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.947 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -362.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868605 (E_RNA) where: Base-Base interactions energy: -220.373 where: short stacking energy: -99.436 Base-Backbone interact. energy: -1.113 local terms energy: -142.382541 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 1.235 (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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -332.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.469318 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.064 local terms energy: -137.334387 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -720.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.945167 (E_RNA) where: Base-Base interactions energy: -481.572 where: short stacking energy: -214.527 Base-Backbone interact. energy: -1.221 local terms energy: -239.151776 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 1.041 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -695.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.744779 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -213.471 Base-Backbone interact. energy: -1.571 local terms energy: -231.908552 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 5.010 (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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -666.749373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.749373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.588552 (E_RNA) where: Base-Base interactions energy: -455.463 where: short stacking energy: -215.283 Base-Backbone interact. energy: 0.812 local terms energy: -212.937564 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.826 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -578.851532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474982 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.172 local terms energy: -202.042471 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 7.623 (S_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: 399 Temperature: 1.100000 Total energy: -534.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650444 (E_RNA) where: Base-Base interactions energy: -340.242 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.686 local terms energy: -193.722649 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -42.784 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -488.031582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.031582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482311 (E_RNA) where: Base-Base interactions energy: -314.591 where: short stacking energy: -153.453 Base-Backbone interact. energy: 2.673 local terms energy: -176.564323 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -35.000 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -404.738324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.738324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.665213 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.900 local terms energy: -161.415795 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.927 (S_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: 399 Temperature: 1.250000 Total energy: -450.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.451840 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -144.219 Base-Backbone interact. energy: 1.451 local terms energy: -162.619412 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -40.568 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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -350.812332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.812332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.159622 (E_RNA) where: Base-Base interactions energy: -220.340 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.283 local terms energy: -134.536734 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 4.347 (S_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: 399 Temperature: 1.350000 Total energy: -340.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142780 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -94.609 Base-Backbone interact. energy: 3.780 local terms energy: -149.552585 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -19.633 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -702.452932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.452932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.942415 (E_RNA) where: Base-Base interactions energy: -487.755 where: short stacking energy: -210.013 Base-Backbone interact. energy: -1.387 local terms energy: -217.800255 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 4.489 (S_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: 400 Temperature: 0.950000 Total energy: -709.817102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.817102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.395836 (E_RNA) where: Base-Base interactions energy: -471.934 where: short stacking energy: -206.780 Base-Backbone interact. energy: -0.703 local terms energy: -237.758391 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -65.839 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -660.185649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.185649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.556216 (E_RNA) where: Base-Base interactions energy: -453.849 where: short stacking energy: -207.717 Base-Backbone interact. energy: -0.453 local terms energy: -206.254799 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -58.154 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -574.840174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797691 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -171.472 Base-Backbone interact. energy: -2.125 local terms energy: -198.410381 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 8.958 (S_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: 400 Temperature: 1.100000 Total energy: -571.173599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198725 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -168.293 Base-Backbone interact. energy: -1.069 local terms energy: -203.784095 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -457.191490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.191490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.363971 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -136.836 Base-Backbone interact. energy: -1.045 local terms energy: -164.627501 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -34.164 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -459.350537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.672023 (E_RNA) where: Base-Base interactions energy: -277.754 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.130 local terms energy: -181.787968 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -34.274 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -395.227398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.227398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.401492 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.767 local terms energy: -139.848329 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -385.981405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.981405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407720 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -109.890 Base-Backbone interact. energy: 0.538 local terms energy: -150.945919 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -23.686 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -360.074813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.074813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.256941 (E_RNA) where: Base-Base interactions energy: -224.404 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.640 local terms energy: -135.212411 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -8.073 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: 401 Temperature: 0.900000 Total energy: -707.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.063561 (E_RNA) where: Base-Base interactions energy: -487.955 where: short stacking energy: -225.642 Base-Backbone interact. energy: -0.808 local terms energy: -222.300536 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 3.176 (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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -683.516060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.626393 (E_RNA) where: Base-Base interactions energy: -456.183 where: short stacking energy: -214.950 Base-Backbone interact. energy: -1.212 local terms energy: -226.231571 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -55.898 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -691.561525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.561525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.798967 (E_RNA) where: Base-Base interactions energy: -480.122 where: short stacking energy: -203.780 Base-Backbone interact. energy: -1.084 local terms energy: -210.592649 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -56.210 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -576.485199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.485199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047323 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -175.620 Base-Backbone interact. energy: -1.455 local terms energy: -208.872437 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 9.562 (S_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: 401 Temperature: 1.100000 Total energy: -565.782135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947900 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.626 local terms energy: -192.247199 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -463.129957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.129957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.388591 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -147.908 Base-Backbone interact. energy: 0.070 local terms energy: -167.208021 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -34.862 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: 401 Temperature: 1.200000 Total energy: -446.831183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.831183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210379 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.847 local terms energy: -173.871330 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -25.975 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -439.296220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.505669 (E_RNA) where: Base-Base interactions energy: -272.893 where: short stacking energy: -127.753 Base-Backbone interact. energy: 1.066 local terms energy: -167.678530 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -28.906 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -377.784221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.784221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.948473 (E_RNA) where: Base-Base interactions energy: -220.007 where: short stacking energy: -103.846 Base-Backbone interact. energy: 1.445 local terms energy: -159.386351 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -15.094 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: 401 Temperature: 1.350000 Total energy: -397.809631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.809631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848991 (E_RNA) where: Base-Base interactions energy: -242.856 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.467 local terms energy: -154.525637 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -19.673 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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -712.444227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.444227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.926955 (E_RNA) where: Base-Base interactions energy: -496.184 where: short stacking energy: -217.604 Base-Backbone interact. energy: -2.380 local terms energy: -217.363532 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 3.483 (S_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: 402 Temperature: 0.950000 Total energy: -690.324960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.324960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.646319 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -211.274 Base-Backbone interact. energy: -0.531 local terms energy: -226.827048 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -61.728 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -697.391999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.263536 (E_RNA) where: Base-Base interactions energy: -471.426 where: short stacking energy: -198.106 Base-Backbone interact. energy: -2.018 local terms energy: -224.820446 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.872 (S_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: -563.888860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135386 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -178.094 Base-Backbone interact. energy: -1.430 local terms energy: -205.000586 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 10.247 (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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.713606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011575 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.373 local terms energy: -196.104700 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -50.033 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -442.206121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.206121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.379833 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.277 local terms energy: -174.639274 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -37.970 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -467.299745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805916 (E_RNA) where: Base-Base interactions energy: -291.382 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.375 local terms energy: -176.048282 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -36.496 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -392.912050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.912050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.159784 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -109.017 Base-Backbone interact. energy: -1.877 local terms energy: -152.808850 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -18.916 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -373.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.925270 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -104.800 Base-Backbone interact. energy: 0.226 local terms energy: -139.151656 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -17.726 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -355.262132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.262132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.354235 (E_RNA) where: Base-Base interactions energy: -214.304 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.467 local terms energy: -140.583395 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -14.806 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -711.440178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.440178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.241180 (E_RNA) where: Base-Base interactions energy: -484.002 where: short stacking energy: -211.758 Base-Backbone interact. energy: -1.155 local terms energy: -232.084314 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 5.801 (S_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: 403 Temperature: 0.950000 Total energy: -688.156860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.156860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.272493 (E_RNA) where: Base-Base interactions energy: -455.532 where: short stacking energy: -215.070 Base-Backbone interact. energy: -0.857 local terms energy: -231.883694 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -64.467 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -688.478924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.478924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.542521 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -194.661 Base-Backbone interact. energy: -0.397 local terms energy: -224.446992 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -57.980 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -603.231086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405388 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -204.820 Base-Backbone interact. energy: -0.445 local terms energy: -192.936290 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -58.348 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -541.129382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826644 (E_RNA) where: Base-Base interactions energy: -361.001 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.656 local terms energy: -187.169475 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 7.697 (S_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: -427.742748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.742748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.196854 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -130.408 Base-Backbone interact. energy: -1.232 local terms energy: -185.089807 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -35.595 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -405.511750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.511750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.532331 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -99.155 Base-Backbone interact. energy: -1.157 local terms energy: -170.550225 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -27.144 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: 403 Temperature: 1.250000 Total energy: -379.578279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613596 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.155 local terms energy: -156.759188 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -365.197288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.197288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747833 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.492 local terms energy: -155.008135 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -19.160 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -371.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.446553 (E_RNA) where: Base-Base interactions energy: -222.584 where: short stacking energy: -100.467 Base-Backbone interact. energy: -1.025 local terms energy: -147.838254 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -20.373 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -712.293226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.293226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.013169 (E_RNA) where: Base-Base interactions energy: -494.394 where: short stacking energy: -204.920 Base-Backbone interact. energy: -1.429 local terms energy: -222.190150 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 5.720 (S_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: 404 Temperature: 0.950000 Total energy: -683.827934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.827934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.207094 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -217.556 Base-Backbone interact. energy: -1.090 local terms energy: -228.720946 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -57.555 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -690.283817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.283817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.501533 (E_RNA) where: Base-Base interactions energy: -460.805 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.311 local terms energy: -229.385258 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -64.021 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -616.361701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799499 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -203.892 Base-Backbone interact. energy: -0.771 local terms energy: -194.544326 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -53.871 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -505.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173364 (E_RNA) where: Base-Base interactions energy: -321.534 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.742 local terms energy: -195.898150 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 13.074 (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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -435.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.478220 (E_RNA) where: Base-Base interactions energy: -279.933 where: short stacking energy: -135.139 Base-Backbone interact. energy: 4.696 local terms energy: -160.240920 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -22.686 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -404.945076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.103115 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.451 local terms energy: -159.492462 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -20.567 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: 404 Temperature: 1.250000 Total energy: -399.974310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.974310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.063103 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -117.893 Base-Backbone interact. energy: 0.321 local terms energy: -151.553608 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -24.126 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: 404 Temperature: 1.300000 Total energy: -368.301693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.301693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525891 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.838 local terms energy: -155.601368 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -22.809 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -351.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.822641 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.200 local terms energy: -134.822170 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -2.507 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -718.135750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.135750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.840518 (E_RNA) where: Base-Base interactions energy: -492.151 where: short stacking energy: -227.550 Base-Backbone interact. energy: -1.968 local terms energy: -229.721590 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 5.705 (S_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: 405 Temperature: 0.950000 Total energy: -689.938413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.938413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.651037 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.854 local terms energy: -229.649911 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.713 (S_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: 405 Temperature: 1.000000 Total energy: -666.939843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.939843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.061583 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -198.723 Base-Backbone interact. energy: -1.209 local terms energy: -225.253412 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -60.531 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: 405 Temperature: 1.050000 Total energy: -610.766383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.895791 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -190.781 Base-Backbone interact. energy: -1.167 local terms energy: -210.195553 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -514.310566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821202 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -158.291 Base-Backbone interact. energy: -1.024 local terms energy: -179.703484 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 8.511 (S_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: 405 Temperature: 1.150000 Total energy: -433.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.305033 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.193 local terms energy: -173.515249 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -33.738 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -456.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.322651 (E_RNA) where: Base-Base interactions energy: -292.267 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.955 local terms energy: -163.100406 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -37.735 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -375.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.873874 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.567 local terms energy: -151.259158 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.137 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -385.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.258730 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -123.110 Base-Backbone interact. energy: 1.163 local terms energy: -144.362635 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -20.478 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -360.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.545511 (E_RNA) where: Base-Base interactions energy: -219.763 where: short stacking energy: -115.866 Base-Backbone interact. energy: -0.072 local terms energy: -141.710623 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -23.873 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -724.910505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.910505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.819175 (E_RNA) where: Base-Base interactions energy: -491.169 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.730 local terms energy: -237.919717 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 4.909 (S_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: 406 Temperature: 0.950000 Total energy: -709.046597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.046597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.475615 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -198.603 Base-Backbone interact. energy: -1.616 local terms energy: -229.368320 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -63.366 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -623.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995080 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -201.319 Base-Backbone interact. energy: -1.811 local terms energy: -207.390181 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -52.007 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -668.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.107140 (E_RNA) where: Base-Base interactions energy: -449.509 where: short stacking energy: -207.566 Base-Backbone interact. energy: -0.916 local terms energy: -218.681614 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -61.839 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -501.669284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.669284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574375 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -153.304 Base-Backbone interact. energy: 0.318 local terms energy: -193.385782 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 8.905 (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: 406 Temperature: 1.150000 Total energy: -419.739715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.739715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.840167 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.343 local terms energy: -179.726217 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -468.275088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495103 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.737 local terms energy: -170.116010 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -28.625 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: 406 Temperature: 1.250000 Total energy: -382.314808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.314808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.156465 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.834 local terms energy: -147.263246 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.842 (S_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: 406 Temperature: 1.300000 Total energy: -401.063584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.355204 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -109.719 Base-Backbone interact. energy: 2.066 local terms energy: -162.547415 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -22.726 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -361.245107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535101 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -92.363 Base-Backbone interact. energy: 0.011 local terms energy: -135.996978 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -15.569 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -710.290217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.290217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.698344 (E_RNA) where: Base-Base interactions energy: -482.561 where: short stacking energy: -220.361 Base-Backbone interact. energy: -1.492 local terms energy: -229.645578 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 3.408 (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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -711.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.079761 (E_RNA) where: Base-Base interactions energy: -488.888 where: short stacking energy: -203.016 Base-Backbone interact. energy: -1.372 local terms energy: -221.820124 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.274915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984760 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -190.657 Base-Backbone interact. energy: -0.388 local terms energy: -208.801245 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.710 (S_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: 407 Temperature: 1.050000 Total energy: -678.303067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.303067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.341415 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.745 local terms energy: -212.794106 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -57.000 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -496.787503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.787503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420764 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -155.409 Base-Backbone interact. energy: 1.424 local terms energy: -178.271710 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 7.633 (S_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: -494.324724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511088 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.841 local terms energy: -170.332258 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -30.864 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -415.569071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808571 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.286 local terms energy: -153.740938 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.035 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -418.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.036913 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.483 local terms energy: -172.197951 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.820 (S_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: 407 Temperature: 1.300000 Total energy: -406.190901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.190901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.811770 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -123.716 Base-Backbone interact. energy: 1.911 local terms energy: -162.914037 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -22.435 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -353.269325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.269325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507236 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -106.468 Base-Backbone interact. energy: 2.640 local terms energy: -135.013655 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -16.996 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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -726.593288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.593288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.741592 (E_RNA) where: Base-Base interactions energy: -490.995 where: short stacking energy: -210.053 Base-Backbone interact. energy: -1.739 local terms energy: -234.007909 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -66.070 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -692.931139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.931139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.114229 (E_RNA) where: Base-Base interactions energy: -480.489 where: short stacking energy: -219.807 Base-Backbone interact. energy: -1.417 local terms energy: -216.208985 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 5.183 (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: 408 Temperature: 1.000000 Total energy: -675.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.591033 (E_RNA) where: Base-Base interactions energy: -457.306 where: short stacking energy: -204.620 Base-Backbone interact. energy: -0.485 local terms energy: -217.800587 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -58.651 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -625.883819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.883819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633932 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -205.543 Base-Backbone interact. energy: -0.555 local terms energy: -197.067676 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.750 (S_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: -501.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.523555 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.135 local terms energy: -180.208128 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -495.147536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.093612 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -163.875 Base-Backbone interact. energy: -1.414 local terms energy: -180.747384 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 9.946 (S_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: 408 Temperature: 1.200000 Total energy: -425.958673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146587 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -116.909 Base-Backbone interact. energy: 0.795 local terms energy: -162.893606 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -23.448 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -400.934913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.934913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039777 (E_RNA) where: Base-Base interactions energy: -252.960 where: short stacking energy: -119.154 Base-Backbone interact. energy: 2.155 local terms energy: -150.234272 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -24.535 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -368.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519367 (E_RNA) where: Base-Base interactions energy: -231.423 where: short stacking energy: -109.769 Base-Backbone interact. energy: 0.539 local terms energy: -137.635548 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -16.457 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -379.923829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002476 (E_RNA) where: Base-Base interactions energy: -218.997 where: short stacking energy: -109.802 Base-Backbone interact. energy: 1.550 local terms energy: -162.556042 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -21.840 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -718.016607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.016607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.175481 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -216.187 Base-Backbone interact. energy: 1.446 local terms energy: -235.088095 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -66.479 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -697.090919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.539948 (E_RNA) where: Base-Base interactions energy: -460.522 where: short stacking energy: -212.626 Base-Backbone interact. energy: 1.610 local terms energy: -238.627983 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -59.129 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -678.048975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.048975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.318472 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -204.697 Base-Backbone interact. energy: -1.869 local terms energy: -223.397297 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 5.269 (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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -604.996130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732416 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -211.335 Base-Backbone interact. energy: -0.326 local terms energy: -202.113975 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -55.026 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: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -521.625615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.625615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923300 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -176.223 Base-Backbone interact. energy: 3.335 local terms energy: -175.208653 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -35.347 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -483.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240167 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.543 local terms energy: -182.808330 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -467.067900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.188545 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.155 local terms energy: -170.031090 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 7.121 (S_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: 409 Temperature: 1.250000 Total energy: -373.956523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.956523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.099294 (E_RNA) where: Base-Base interactions energy: -213.038 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.982 local terms energy: -162.042905 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -18.136 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -366.563879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.563879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.513747 (E_RNA) where: Base-Base interactions energy: -224.264 where: short stacking energy: -86.070 Base-Backbone interact. energy: 0.572 local terms energy: -145.822579 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 2.950 (S_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: 409 Temperature: 1.350000 Total energy: -366.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887605 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -96.209 Base-Backbone interact. energy: -1.220 local terms energy: -139.908907 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -15.979 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -721.685538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.685538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.957218 (E_RNA) where: Base-Base interactions energy: -486.123 where: short stacking energy: -204.404 Base-Backbone interact. energy: -1.304 local terms energy: -234.530173 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -61.343 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -697.013106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.522703 (E_RNA) where: Base-Base interactions energy: -475.929 where: short stacking energy: -221.488 Base-Backbone interact. energy: 1.885 local terms energy: -223.478594 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.510 (S_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: 410 Temperature: 1.000000 Total energy: -612.877488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169389 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -185.963 Base-Backbone interact. energy: -0.042 local terms energy: -213.021353 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -54.446 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -655.684676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.684676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.292641 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -181.908 Base-Backbone interact. energy: -0.143 local terms energy: -207.444783 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 4.608 (S_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: 410 Temperature: 1.100000 Total energy: -531.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572915 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -151.669 Base-Backbone interact. energy: -1.587 local terms energy: -194.404910 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -37.840 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -495.754318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.754318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348037 (E_RNA) where: Base-Base interactions energy: -334.007 where: short stacking energy: -153.178 Base-Backbone interact. energy: 0.542 local terms energy: -162.882430 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -30.535 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -460.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752117 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.963 local terms energy: -166.298633 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 12.138 (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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -383.375934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.375934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.414156 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -105.881 Base-Backbone interact. energy: 0.105 local terms energy: -153.707750 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -16.340 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -374.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949639 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.499 local terms energy: -149.786137 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.554 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -337.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847586 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -98.322 Base-Backbone interact. energy: -1.296 local terms energy: -136.169364 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -14.191 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -722.420660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.420660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.715303 (E_RNA) where: Base-Base interactions energy: -486.911 where: short stacking energy: -214.989 Base-Backbone interact. energy: 1.874 local terms energy: -237.677880 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -69.573 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -704.048411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.048411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.133025 (E_RNA) where: Base-Base interactions energy: -479.062 where: short stacking energy: -223.531 Base-Backbone interact. energy: -0.112 local terms energy: -224.958712 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -619.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653951 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -197.929 Base-Backbone interact. energy: -1.193 local terms energy: -206.976644 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -55.967 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -652.764851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.764851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.720970 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -190.262 Base-Backbone interact. energy: -0.957 local terms energy: -231.086941 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: 4.956 (S_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: 411 Temperature: 1.100000 Total energy: -525.854926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.920422 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -149.282 Base-Backbone interact. energy: -1.812 local terms energy: -174.216297 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -520.094876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276672 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -156.087 Base-Backbone interact. energy: -1.287 local terms energy: -200.047818 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 12.182 (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: 411 Temperature: 1.200000 Total energy: -477.750380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865782 (E_RNA) where: Base-Base interactions energy: -300.262 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.203 local terms energy: -177.400454 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -392.314113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.314113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392710 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -114.058 Base-Backbone interact. energy: -1.381 local terms energy: -143.216843 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -14.384 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -363.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085448 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -97.954 Base-Backbone interact. energy: 0.181 local terms energy: -154.871918 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -12.460 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: 411 Temperature: 1.350000 Total energy: -328.978843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.978843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.205157 (E_RNA) where: Base-Base interactions energy: -191.600 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.703 local terms energy: -143.901716 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 7.226 (S_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: 412 Temperature: 0.900000 Total energy: -729.190289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.190289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.374695 (E_RNA) where: Base-Base interactions energy: -486.933 where: short stacking energy: -215.033 Base-Backbone interact. energy: -1.641 local terms energy: -240.801413 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -63.828 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -691.308450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.308450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.344917 (E_RNA) where: Base-Base interactions energy: -470.338 where: short stacking energy: -213.666 Base-Backbone interact. energy: -1.159 local terms energy: -219.847945 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -60.850 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -665.173414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.173414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.155945 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -199.790 Base-Backbone interact. energy: -2.095 local terms energy: -196.892443 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 4.983 (S_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: 412 Temperature: 1.050000 Total energy: -608.582606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.863469 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -188.757 Base-Backbone interact. energy: 0.714 local terms energy: -209.422321 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -59.215 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -550.655820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.856138 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -153.240 Base-Backbone interact. energy: 0.036 local terms energy: -181.902828 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -31.893 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -495.573992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060980 (E_RNA) where: Base-Base interactions energy: -322.385 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.594 local terms energy: -181.081279 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 8.487 (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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -499.469560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007556 (E_RNA) where: Base-Base interactions energy: -317.060 where: short stacking energy: -144.994 Base-Backbone interact. energy: 0.809 local terms energy: -183.757082 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -43.030 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -372.908989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166966 (E_RNA) where: Base-Base interactions energy: -215.411 where: short stacking energy: -98.138 Base-Backbone interact. energy: -1.214 local terms energy: -156.541902 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -24.425 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -391.933528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137694 (E_RNA) where: Base-Base interactions energy: -236.025 where: short stacking energy: -109.962 Base-Backbone interact. energy: 0.526 local terms energy: -156.639176 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -23.613 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -355.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.507274 (E_RNA) where: Base-Base interactions energy: -204.430 where: short stacking energy: -106.400 Base-Backbone interact. energy: 0.550 local terms energy: -152.627167 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 1.070 (S_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: 413 Temperature: 0.900000 Total energy: -745.162017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.162017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.251660 (E_RNA) where: Base-Base interactions energy: -503.575 where: short stacking energy: -229.733 Base-Backbone interact. energy: -1.322 local terms energy: -240.355020 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -69.581 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: 413 Temperature: 0.950000 Total energy: -698.866656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.866656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.884583 (E_RNA) where: Base-Base interactions energy: -461.984 where: short stacking energy: -210.917 Base-Backbone interact. energy: 0.520 local terms energy: -237.421162 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -684.619709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.619709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.740259 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -205.265 Base-Backbone interact. energy: -1.254 local terms energy: -219.987245 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -56.853 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -623.492839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.492839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.933296 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.170 local terms energy: -200.169365 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -68.462 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -548.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.878262 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -160.972 Base-Backbone interact. energy: 0.402 local terms energy: -199.192611 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -39.321 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -512.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596940 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.536 local terms energy: -177.077021 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 9.118 (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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -471.816893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.849669 (E_RNA) where: Base-Base interactions energy: -289.921 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.650 local terms energy: -181.278153 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -34.011 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -395.408212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530417 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.920 local terms energy: -154.068172 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -24.953 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -377.440459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.867081 (E_RNA) where: Base-Base interactions energy: -222.291 where: short stacking energy: -111.180 Base-Backbone interact. energy: -1.568 local terms energy: -154.007665 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -21.984 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -346.374189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.374189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.696327 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.540 local terms energy: -150.664955 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -21.687 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -694.247049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.247049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.560940 (E_RNA) where: Base-Base interactions energy: -464.865 where: short stacking energy: -218.344 Base-Backbone interact. energy: -0.227 local terms energy: -229.469274 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -62.175 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -719.710658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.710658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.085809 (E_RNA) where: Base-Base interactions energy: -483.097 where: short stacking energy: -228.675 Base-Backbone interact. energy: -0.960 local terms energy: -236.029074 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -69.437 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -696.088445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.088445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.893793 (E_RNA) where: Base-Base interactions energy: -478.320 where: short stacking energy: -207.485 Base-Backbone interact. energy: -0.791 local terms energy: -221.782459 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 4.805 (S_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: 414 Temperature: 1.050000 Total energy: -627.782589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.782589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.929585 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -218.407 Base-Backbone interact. energy: -0.585 local terms energy: -229.163800 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -67.257 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -548.634202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799520 (E_RNA) where: Base-Base interactions energy: -361.553 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.135 local terms energy: -186.111086 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -40.086 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -497.017921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.358066 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -136.079 Base-Backbone interact. energy: 1.166 local terms energy: -169.286008 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 7.340 (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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -467.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.457172 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.365 local terms energy: -172.747501 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -34.703 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -404.930526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.930526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.079759 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.803 local terms energy: -168.452006 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -21.541 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -384.500957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826511 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -116.358 Base-Backbone interact. energy: -1.093 local terms energy: -153.774136 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -30.433 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -329.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.095065 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.131 local terms energy: -126.720401 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -5.720 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: 415 Temperature: 0.900000 Total energy: -701.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.621828 (E_RNA) where: Base-Base interactions energy: -477.360 where: short stacking energy: -223.304 Base-Backbone interact. energy: -0.591 local terms energy: -223.670402 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -63.343 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: 415 Temperature: 0.950000 Total energy: -716.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.091583 (E_RNA) where: Base-Base interactions energy: -501.252 where: short stacking energy: -213.197 Base-Backbone interact. energy: -1.043 local terms energy: -218.796001 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 4.755 (S_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: 415 Temperature: 1.000000 Total energy: -697.140308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.013422 (E_RNA) where: Base-Base interactions energy: -470.027 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.942 local terms energy: -227.043936 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -59.921 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -608.240546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.240546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537692 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -183.248 Base-Backbone interact. energy: 0.784 local terms energy: -214.351644 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -53.079 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -513.091983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337833 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.320 local terms energy: -173.278740 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -34.086 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -469.436180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843598 (E_RNA) where: Base-Base interactions energy: -286.943 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.627 local terms energy: -182.273643 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -39.240 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -449.598740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.598740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.367457 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -128.213 Base-Backbone interact. energy: 0.111 local terms energy: -169.563947 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 10.769 (S_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: 415 Temperature: 1.250000 Total energy: -394.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037585 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -126.512 Base-Backbone interact. energy: -0.459 local terms energy: -143.636937 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -369.516933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.516933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.357077 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.503 local terms energy: -154.424006 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.840 (S_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: 415 Temperature: 1.350000 Total energy: -366.394480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.852155 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.691 local terms energy: -136.072377 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -25.016 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -733.183810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.183810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.075006 (E_RNA) where: Base-Base interactions energy: -504.121 where: short stacking energy: -231.824 Base-Backbone interact. energy: 1.033 local terms energy: -233.986663 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 3.891 (S_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: 416 Temperature: 0.950000 Total energy: -698.210098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.210098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.391934 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -211.262 Base-Backbone interact. energy: -0.434 local terms energy: -237.087268 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -62.440 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -692.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.921582 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -212.443 Base-Backbone interact. energy: -2.091 local terms energy: -226.993112 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -63.918 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -602.863867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515809 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -190.283 Base-Backbone interact. energy: -1.648 local terms energy: -205.774256 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.652 (S_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: 416 Temperature: 1.100000 Total energy: -499.129682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.463376 (E_RNA) where: Base-Base interactions energy: -310.630 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.908 local terms energy: -187.925782 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -36.399 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -463.872242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.872242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984220 (E_RNA) where: Base-Base interactions energy: -284.667 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.479 local terms energy: -178.837751 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -456.051745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.051745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344968 (E_RNA) where: Base-Base interactions energy: -292.992 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.505 local terms energy: -170.847330 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 8.293 (S_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: 416 Temperature: 1.250000 Total energy: -404.364285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.540263 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -130.958 Base-Backbone interact. energy: 5.358 local terms energy: -153.520038 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -32.357 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -369.499868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.499868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761284 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -117.664 Base-Backbone interact. energy: 4.960 local terms energy: -151.389297 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -344.637029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.439815 (E_RNA) where: Base-Base interactions energy: -201.589 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.408 local terms energy: -143.442810 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.803 (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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -723.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.690389 (E_RNA) where: Base-Base interactions energy: -497.785 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.300 local terms energy: -231.605536 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -715.356956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.726667 (E_RNA) where: Base-Base interactions energy: -483.594 where: short stacking energy: -223.171 Base-Backbone interact. energy: -0.232 local terms energy: -231.900714 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -63.390 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -653.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.968841 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -188.002 Base-Backbone interact. energy: -0.728 local terms energy: -221.744840 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -60.696 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -613.883844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.883844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528909 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -190.441 Base-Backbone interact. energy: -0.387 local terms energy: -219.811573 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -56.508 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -554.898008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949714 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -149.006 Base-Backbone interact. energy: 0.295 local terms energy: -189.118263 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -502.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423391 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -171.814 Base-Backbone interact. energy: -1.068 local terms energy: -174.740459 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 9.180 (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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -439.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.199393 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.112 local terms energy: -166.786797 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -27.230 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -411.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.569791 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -126.557 Base-Backbone interact. energy: -1.180 local terms energy: -160.465062 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -25.500 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -370.790040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173595 (E_RNA) where: Base-Base interactions energy: -214.936 where: short stacking energy: -94.396 Base-Backbone interact. energy: 3.007 local terms energy: -159.244321 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -16.967 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -376.339824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494578 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -94.820 Base-Backbone interact. energy: -1.102 local terms energy: -139.593323 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -13.606 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: 418 Temperature: 0.900000 Total energy: -712.882161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.882161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.278955 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -218.728 Base-Backbone interact. energy: -2.304 local terms energy: -231.926743 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -62.570 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -703.324556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.324556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.818312 (E_RNA) where: Base-Base interactions energy: -495.534 where: short stacking energy: -215.076 Base-Backbone interact. energy: -0.885 local terms energy: -212.398543 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 5.494 (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: 418 Temperature: 1.000000 Total energy: -647.337814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.337814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.515015 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -195.589 Base-Backbone interact. energy: 0.372 local terms energy: -214.457450 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -50.133 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: 418 Temperature: 1.050000 Total energy: -608.231308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081707 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -210.456 Base-Backbone interact. energy: -1.903 local terms energy: -206.477246 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 0.850 (S_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: -537.815737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.146807 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -172.413 Base-Backbone interact. energy: -1.388 local terms energy: -187.776309 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 7.331 (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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -566.444017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542230 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -134.821 Base-Backbone interact. energy: -1.189 local terms energy: -181.412334 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -35.363 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -407.420996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.420996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.710494 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.329 local terms energy: -154.308700 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -28.686 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -379.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168795 (E_RNA) where: Base-Base interactions energy: -223.350 where: short stacking energy: -102.654 Base-Backbone interact. energy: 2.282 local terms energy: -159.100766 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -20.475 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -368.513787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.466855 (E_RNA) where: Base-Base interactions energy: -211.865 where: short stacking energy: -98.653 Base-Backbone interact. energy: -1.416 local terms energy: -156.185550 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.953 (S_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: 418 Temperature: 1.350000 Total energy: -371.160680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.160680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.732988 (E_RNA) where: Base-Base interactions energy: -216.157 where: short stacking energy: -115.979 Base-Backbone interact. energy: 0.980 local terms energy: -156.556059 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -19.702 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -717.719668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.719668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.010897 (E_RNA) where: Base-Base interactions energy: -482.744 where: short stacking energy: -208.735 Base-Backbone interact. energy: -1.614 local terms energy: -233.652718 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.263 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -702.622843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.622843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.449460 (E_RNA) where: Base-Base interactions energy: -484.986 where: short stacking energy: -197.919 Base-Backbone interact. energy: -1.281 local terms energy: -221.183370 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 4.827 (S_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: 419 Temperature: 1.000000 Total energy: -635.491765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.491765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.549462 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.499 local terms energy: -202.641537 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -45.922 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -585.647977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688224 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -182.757 Base-Backbone interact. energy: -0.825 local terms energy: -201.634261 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -526.220132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503290 (E_RNA) where: Base-Base interactions energy: -345.999 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.721 local terms energy: -187.783170 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 8.283 (S_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: 419 Temperature: 1.150000 Total energy: -578.610957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857061 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -166.644 Base-Backbone interact. energy: -1.259 local terms energy: -189.944734 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -398.886011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.307423 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -125.071 Base-Backbone interact. energy: 2.065 local terms energy: -151.711468 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -27.489 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -410.595568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.595568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.508682 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -110.971 Base-Backbone interact. energy: -2.001 local terms energy: -151.797651 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 1.913 (S_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: -390.991234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.505218 (E_RNA) where: Base-Base interactions energy: -249.707 where: short stacking energy: -127.502 Base-Backbone interact. energy: -1.170 local terms energy: -140.628048 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -28.202 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -359.508010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.658568 (E_RNA) where: Base-Base interactions energy: -214.399 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.384 local terms energy: -144.875368 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -20.496 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -726.425618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.425618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.530088 (E_RNA) where: Base-Base interactions energy: -498.335 where: short stacking energy: -231.824 Base-Backbone interact. energy: -1.556 local terms energy: -226.639135 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -696.115058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.115058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.043131 (E_RNA) where: Base-Base interactions energy: -488.526 where: short stacking energy: -208.019 Base-Backbone interact. energy: -1.239 local terms energy: -212.278497 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 5.928 (S_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: 420 Temperature: 1.000000 Total energy: -610.617086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623866 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -214.982 Base-Backbone interact. energy: -0.445 local terms energy: -207.453185 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -637.755129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.755129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.054302 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -200.686 Base-Backbone interact. energy: -1.452 local terms energy: -207.331028 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -52.611 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -567.512875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699414 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.934 local terms energy: -185.990695 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -37.250 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -531.969667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250216 (E_RNA) where: Base-Base interactions energy: -341.565 where: short stacking energy: -163.140 Base-Backbone interact. energy: -1.027 local terms energy: -201.657780 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 12.281 (S_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: 420 Temperature: 1.200000 Total energy: -368.037474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.037474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.192685 (E_RNA) where: Base-Base interactions energy: -213.207 where: short stacking energy: -111.663 Base-Backbone interact. energy: -1.687 local terms energy: -153.298486 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -437.907103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.907103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982715 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.316 local terms energy: -169.731047 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -31.616 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -371.506767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.247617 (E_RNA) where: Base-Base interactions energy: -224.172 where: short stacking energy: -125.575 Base-Backbone interact. energy: -1.212 local terms energy: -146.863675 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.741 (S_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: 420 Temperature: 1.350000 Total energy: -362.148002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.148002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365058 (E_RNA) where: Base-Base interactions energy: -219.855 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.277 local terms energy: -142.232988 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -18.654 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -725.166924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079774 (E_RNA) where: Base-Base interactions energy: -490.132 where: short stacking energy: -226.253 Base-Backbone interact. energy: -1.307 local terms energy: -234.640967 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: 0.913 (S_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: 421 Temperature: 0.950000 Total energy: -701.709787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.709787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.272788 (E_RNA) where: Base-Base interactions energy: -480.851 where: short stacking energy: -209.756 Base-Backbone interact. energy: -1.519 local terms energy: -224.902889 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 5.563 (S_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: 421 Temperature: 1.000000 Total energy: -607.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694450 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -192.975 Base-Backbone interact. energy: -0.536 local terms energy: -220.979116 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -51.625 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -607.593582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994710 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.757 local terms energy: -200.116535 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -45.890 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: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -588.153364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367245 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -180.930 Base-Backbone interact. energy: -1.349 local terms energy: -199.447853 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -43.761 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -534.644166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.644166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649996 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.941 local terms energy: -198.610884 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 10.006 (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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -405.103038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.103038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.694907 (E_RNA) where: Base-Base interactions energy: -238.655 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.876 local terms energy: -166.163838 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.592 (S_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: 421 Temperature: 1.250000 Total energy: -377.257963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.696166 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.388 local terms energy: -157.281545 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -25.238 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -371.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306882 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.567 local terms energy: -136.381088 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -19.026 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -375.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.882012 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.303 local terms energy: -142.394053 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -17.902 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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -722.778313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.778313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.260878 (E_RNA) where: Base-Base interactions energy: -498.069 where: short stacking energy: -213.025 Base-Backbone interact. energy: -2.924 local terms energy: -222.268376 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -64.834 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -710.868231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.868231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.306221 (E_RNA) where: Base-Base interactions energy: -491.981 where: short stacking energy: -211.630 Base-Backbone interact. energy: 2.765 local terms energy: -225.090043 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 3.438 (S_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: 422 Temperature: 1.000000 Total energy: -633.281693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.281693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.943036 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -178.207 Base-Backbone interact. energy: -1.198 local terms energy: -196.121052 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.661 (S_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: 422 Temperature: 1.050000 Total energy: -586.562282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629461 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.727 local terms energy: -214.149220 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -51.319 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: 422 Temperature: 1.100000 Total energy: -624.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.458864 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -190.014 Base-Backbone interact. energy: -0.550 local terms energy: -208.383735 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -58.469 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -542.633834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319712 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -163.807 Base-Backbone interact. energy: -1.049 local terms energy: -203.081856 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 12.686 (S_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: 422 Temperature: 1.200000 Total energy: -398.761861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.761861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.855734 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -119.003 Base-Backbone interact. energy: -1.121 local terms energy: -159.121563 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -19.780 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -372.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.800232 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -108.725 Base-Backbone interact. energy: -1.944 local terms energy: -149.174601 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 1.611 (S_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: 422 Temperature: 1.300000 Total energy: -406.606040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.606040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.296472 (E_RNA) where: Base-Base interactions energy: -248.241 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.062 local terms energy: -158.993120 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.690 (S_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: 422 Temperature: 1.350000 Total energy: -355.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736359 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -80.067 Base-Backbone interact. energy: -1.361 local terms energy: -155.036415 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -6.459 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -719.535049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.956072 (E_RNA) where: Base-Base interactions energy: -489.874 where: short stacking energy: -211.019 Base-Backbone interact. energy: -2.315 local terms energy: -227.767227 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -63.498 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -708.166467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.166467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.316465 (E_RNA) where: Base-Base interactions energy: -498.494 where: short stacking energy: -214.349 Base-Backbone interact. energy: -1.819 local terms energy: -210.002702 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 2.150 (S_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: 423 Temperature: 1.000000 Total energy: -611.869392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.869392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.945270 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -182.355 Base-Backbone interact. energy: -1.326 local terms energy: -211.147195 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -45.477 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -604.399295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441250 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -178.370 Base-Backbone interact. energy: -1.824 local terms energy: -202.380073 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -47.506 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: 423 Temperature: 1.100000 Total energy: -570.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412134 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -179.982 Base-Backbone interact. energy: -0.828 local terms energy: -199.077666 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.957 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -558.046066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411405 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.216 local terms energy: -208.036840 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 7.365 (S_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: 423 Temperature: 1.200000 Total energy: -409.613504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.613504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110838 (E_RNA) where: Base-Base interactions energy: -254.484 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.380 local terms energy: -155.246970 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -20.542 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -383.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.486432 (E_RNA) where: Base-Base interactions energy: -227.370 where: short stacking energy: -87.882 Base-Backbone interact. energy: -1.662 local terms energy: -160.454304 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 5.925 (S_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: 423 Temperature: 1.300000 Total energy: -401.586599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444986 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -112.601 Base-Backbone interact. energy: -1.150 local terms energy: -146.945939 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.858 (S_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: 423 Temperature: 1.350000 Total energy: -379.119235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.119235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.323457 (E_RNA) where: Base-Base interactions energy: -227.164 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.395 local terms energy: -151.763980 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -14.711 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -727.363754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.363754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.916495 (E_RNA) where: Base-Base interactions energy: -484.116 where: short stacking energy: -210.728 Base-Backbone interact. energy: -0.298 local terms energy: -243.502306 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -64.392 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -687.092401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.092401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.200604 (E_RNA) where: Base-Base interactions energy: -473.873 where: short stacking energy: -210.546 Base-Backbone interact. energy: -0.548 local terms energy: -216.779579 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 4.108 (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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -623.669995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.669995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.953589 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -183.696 Base-Backbone interact. energy: -1.096 local terms energy: -201.054697 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -41.863 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: 424 Temperature: 1.050000 Total energy: -574.230121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330686 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -176.551 Base-Backbone interact. energy: 1.558 local terms energy: -205.125180 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -557.168919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334213 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.454 local terms energy: -200.635892 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 8.165 (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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -550.230358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258353 (E_RNA) where: Base-Base interactions energy: -353.537 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.718 local terms energy: -196.004106 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -44.266 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -415.645983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.952163 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -137.153 Base-Backbone interact. energy: -1.144 local terms energy: -172.503815 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -30.747 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -390.613340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.040562 (E_RNA) where: Base-Base interactions energy: -226.940 where: short stacking energy: -112.479 Base-Backbone interact. energy: 1.620 local terms energy: -165.720101 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -16.658 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -404.006275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.006275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.410881 (E_RNA) where: Base-Base interactions energy: -248.007 where: short stacking energy: -121.489 Base-Backbone interact. energy: -1.050 local terms energy: -155.354368 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.367 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -395.025606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.738821 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -113.867 Base-Backbone interact. energy: 1.254 local terms energy: -154.119241 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.713 (S_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: 425 Temperature: 0.900000 Total energy: -713.613356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.108645 (E_RNA) where: Base-Base interactions energy: -486.946 where: short stacking energy: -217.782 Base-Backbone interact. energy: -2.362 local terms energy: -224.800076 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -67.013 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -702.079335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.079335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.032731 (E_RNA) where: Base-Base interactions energy: -498.099 where: short stacking energy: -205.382 Base-Backbone interact. energy: 2.033 local terms energy: -208.966574 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 2.953 (S_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: 425 Temperature: 1.000000 Total energy: -626.979398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.979398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.096405 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.728 local terms energy: -196.109409 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -42.734 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -572.652989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582016 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -183.170 Base-Backbone interact. energy: 0.034 local terms energy: -196.155145 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 7.929 (S_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: 425 Temperature: 1.100000 Total energy: -535.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141894 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.247 local terms energy: -174.954522 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -43.977 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -535.470372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678199 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.265 local terms energy: -177.661107 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -416.506085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780596 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.483 local terms energy: -155.761824 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 1.275 (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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -404.316265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.316265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.487052 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -111.294 Base-Backbone interact. energy: 1.997 local terms energy: -158.199925 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -20.537 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: 425 Temperature: 1.300000 Total energy: -379.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112847 (E_RNA) where: Base-Base interactions energy: -221.242 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.794 local terms energy: -157.076750 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -23.846 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -365.648992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.648992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.004663 (E_RNA) where: Base-Base interactions energy: -214.241 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.260 local terms energy: -151.503911 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -24.959 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -724.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.284915 (E_RNA) where: Base-Base interactions energy: -494.940 where: short stacking energy: -209.405 Base-Backbone interact. energy: -0.082 local terms energy: -233.262464 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 3.795 (S_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: 426 Temperature: 0.950000 Total energy: -702.269879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.269879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.529121 (E_RNA) where: Base-Base interactions energy: -482.883 where: short stacking energy: -210.110 Base-Backbone interact. energy: 1.552 local terms energy: -221.197985 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -63.351 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -619.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129118 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -165.723 Base-Backbone interact. energy: -1.120 local terms energy: -195.874993 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -42.370 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -555.809075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151938 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -193.872 Base-Backbone interact. energy: -1.244 local terms energy: -198.615457 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 11.343 (S_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: 426 Temperature: 1.100000 Total energy: -564.047378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134251 (E_RNA) where: Base-Base interactions energy: -359.587 where: short stacking energy: -176.046 Base-Backbone interact. energy: -1.549 local terms energy: -202.998664 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -45.691 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: 426 Temperature: 1.150000 Total energy: -540.170251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352678 (E_RNA) where: Base-Base interactions energy: -360.979 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.947 local terms energy: -178.426990 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -30.162 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: 426 Temperature: 1.200000 Total energy: -396.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.602497 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.210 local terms energy: -162.200374 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -388.097433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306093 (E_RNA) where: Base-Base interactions energy: -230.869 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.890 local terms energy: -156.547780 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -21.737 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: 426 Temperature: 1.300000 Total energy: -363.110020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.364193 (E_RNA) where: Base-Base interactions energy: -225.064 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.787 local terms energy: -137.513016 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.153 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -372.547756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.547756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752981 (E_RNA) where: Base-Base interactions energy: -225.961 where: short stacking energy: -100.175 Base-Backbone interact. energy: 0.523 local terms energy: -147.314642 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -20.476 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: 427 Temperature: 0.900000 Total energy: -723.955523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.955523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.688892 (E_RNA) where: Base-Base interactions energy: -506.504 where: short stacking energy: -221.602 Base-Backbone interact. energy: -1.139 local terms energy: -220.045717 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -60.069 Dist. restrs. and SS energy: 3.733 (S_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: 427 Temperature: 0.950000 Total energy: -716.853156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.853156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.123591 (E_RNA) where: Base-Base interactions energy: -481.502 where: short stacking energy: -208.937 Base-Backbone interact. energy: -1.611 local terms energy: -234.010108 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -63.370 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -613.436836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.436836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.287133 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -175.708 Base-Backbone interact. energy: -1.802 local terms energy: -186.288064 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.850 (S_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: 427 Temperature: 1.050000 Total energy: -593.559062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327053 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.546 local terms energy: -211.949229 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.768 (S_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: 427 Temperature: 1.100000 Total energy: -535.805121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.805121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887996 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -159.170 Base-Backbone interact. energy: -1.853 local terms energy: -199.440749 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 11.083 (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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -413.462908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.462908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.786376 (E_RNA) where: Base-Base interactions energy: -255.358 where: short stacking energy: -112.049 Base-Backbone interact. energy: 1.517 local terms energy: -159.946073 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -21.570 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -501.132745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.132745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353564 (E_RNA) where: Base-Base interactions energy: -329.817 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.434 local terms energy: -171.102300 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -36.138 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -372.901570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090987 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -91.218 Base-Backbone interact. energy: -1.141 local terms energy: -164.431968 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -364.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522263 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.030 local terms energy: -140.265404 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -14.093 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -360.844150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.844150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.033138 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -89.372 Base-Backbone interact. energy: -1.779 local terms energy: -155.822955 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -18.148 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -716.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.613641 (E_RNA) where: Base-Base interactions energy: -499.650 where: short stacking energy: -202.363 Base-Backbone interact. energy: -3.026 local terms energy: -213.937930 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -58.668 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -701.942824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.382098 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -205.193 Base-Backbone interact. energy: -1.745 local terms energy: -218.660454 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 3.439 (S_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: 428 Temperature: 1.000000 Total energy: -601.981686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581809 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -161.023 Base-Backbone interact. energy: -1.356 local terms energy: -186.981017 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -34.120 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -572.691374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740895 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -179.530 Base-Backbone interact. energy: -1.947 local terms energy: -196.697260 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -50.869 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -533.830696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644265 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -159.451 Base-Backbone interact. energy: 1.388 local terms energy: -179.633753 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 8.814 (S_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: 428 Temperature: 1.150000 Total energy: -448.966830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.666046 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -132.426 Base-Backbone interact. energy: -1.794 local terms energy: -169.203161 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -28.097 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -500.515892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.515892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569676 (E_RNA) where: Base-Base interactions energy: -336.280 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.757 local terms energy: -163.533248 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -403.647863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.837553 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -109.079 Base-Backbone interact. energy: -1.115 local terms energy: -156.076714 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -33.504 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -372.524593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.576080 (E_RNA) where: Base-Base interactions energy: -237.968 where: short stacking energy: -110.821 Base-Backbone interact. energy: -1.013 local terms energy: -133.595469 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -19.823 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -341.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.846806 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -99.149 Base-Backbone interact. energy: 0.037 local terms energy: -114.388844 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -9.429 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -725.816966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.816966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.408982 (E_RNA) where: Base-Base interactions energy: -492.737 where: short stacking energy: -218.830 Base-Backbone interact. energy: -0.749 local terms energy: -232.923621 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.592 (S_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: 429 Temperature: 0.950000 Total energy: -704.181269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.181269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.386612 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -205.205 Base-Backbone interact. energy: -0.662 local terms energy: -228.047765 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 2.205 (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: 429 Temperature: 1.000000 Total energy: -608.696909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723102 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.730 local terms energy: -195.267613 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -41.692 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -574.626370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.916344 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -172.941 Base-Backbone interact. energy: 0.216 local terms energy: -193.137249 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 8.290 (S_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: 429 Temperature: 1.100000 Total energy: -545.202366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495896 (E_RNA) where: Base-Base interactions energy: -351.479 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.314 local terms energy: -193.702598 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -45.029 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -530.374366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240419 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -147.993 Base-Backbone interact. energy: -1.392 local terms energy: -186.662133 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.866 (S_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: 429 Temperature: 1.200000 Total energy: -451.547501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.771994 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -126.102 Base-Backbone interact. energy: 0.105 local terms energy: -170.535395 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -19.959 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -393.237868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.237868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401982 (E_RNA) where: Base-Base interactions energy: -230.040 where: short stacking energy: -113.363 Base-Backbone interact. energy: -1.099 local terms energy: -163.263834 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -27.283 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -377.241075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.241075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467273 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.460 local terms energy: -141.365106 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -335.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025709 (E_RNA) where: Base-Base interactions energy: -187.771 where: short stacking energy: -89.302 Base-Backbone interact. energy: -2.208 local terms energy: -146.046069 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -722.504752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.504752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.738991 (E_RNA) where: Base-Base interactions energy: -486.751 where: short stacking energy: -213.928 Base-Backbone interact. energy: -0.391 local terms energy: -235.596761 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -66.023 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: 430 Temperature: 0.950000 Total energy: -704.959951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.959951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.584850 (E_RNA) where: Base-Base interactions energy: -492.364 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.836 local terms energy: -215.385651 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 3.625 (S_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: 430 Temperature: 1.000000 Total energy: -616.881284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.881284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.696411 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -200.198 Base-Backbone interact. energy: -2.039 local terms energy: -235.208550 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 8.815 (S_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: 430 Temperature: 1.050000 Total energy: -604.009097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089472 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -175.699 Base-Backbone interact. energy: 1.568 local terms energy: -205.568959 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -40.172 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -545.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833788 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -169.787 Base-Backbone interact. energy: -1.450 local terms energy: -173.508606 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -34.933 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -557.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998542 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.242 local terms energy: -185.709993 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -458.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.692081 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.736 local terms energy: -168.771715 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -24.721 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -360.082781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.246955 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.153 local terms energy: -137.289215 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -17.780 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -370.906252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.906252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.975721 (E_RNA) where: Base-Base interactions energy: -222.071 where: short stacking energy: -93.126 Base-Backbone interact. energy: 2.161 local terms energy: -151.066290 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -15.806 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -370.451803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.451803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.726097 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.519 local terms energy: -150.348630 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -22.010 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -723.658016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.658016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.282313 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -206.598 Base-Backbone interact. energy: -1.715 local terms energy: -229.835248 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -64.185 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -691.350146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.350146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.499527 (E_RNA) where: Base-Base interactions energy: -470.297 where: short stacking energy: -195.190 Base-Backbone interact. energy: -1.561 local terms energy: -224.641645 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 5.149 (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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -604.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735233 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -189.878 Base-Backbone interact. energy: -0.181 local terms energy: -207.589606 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 7.382 (S_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: 431 Temperature: 1.050000 Total energy: -579.110951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345218 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -164.657 Base-Backbone interact. energy: -1.724 local terms energy: -188.527648 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -38.516 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -564.513277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597069 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.616 local terms energy: -198.043500 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.750 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -526.592665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668959 (E_RNA) where: Base-Base interactions energy: -326.682 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.631 local terms energy: -199.356346 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -43.122 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -473.562216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993287 (E_RNA) where: Base-Base interactions energy: -314.630 where: short stacking energy: -145.824 Base-Backbone interact. energy: -1.496 local terms energy: -157.867536 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -31.719 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -389.021749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.021749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343216 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -93.885 Base-Backbone interact. energy: -1.513 local terms energy: -170.846382 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -21.568 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -385.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572844 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -110.612 Base-Backbone interact. energy: -1.358 local terms energy: -141.498173 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -9.914 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -363.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.568236 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -120.471 Base-Backbone interact. energy: 2.349 local terms energy: -133.222716 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -26.492 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -721.774364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.774364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847433 (E_RNA) where: Base-Base interactions energy: -493.107 where: short stacking energy: -207.665 Base-Backbone interact. energy: -2.793 local terms energy: -225.947934 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -61.777 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -690.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.829144 (E_RNA) where: Base-Base interactions energy: -482.810 where: short stacking energy: -206.051 Base-Backbone interact. energy: -2.041 local terms energy: -211.978216 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 6.690 (S_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: 432 Temperature: 1.000000 Total energy: -628.454386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.454386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.705664 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -210.473 Base-Backbone interact. energy: -1.429 local terms energy: -217.888146 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 7.251 (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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -550.684635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074750 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -160.696 Base-Backbone interact. energy: 2.093 local terms energy: -191.361938 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -35.942 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -567.504734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727783 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.647 local terms energy: -191.474832 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -43.614 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -488.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.087485 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -147.857 Base-Backbone interact. energy: 0.093 local terms energy: -179.587999 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -40.695 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -463.834347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.834347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880625 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -139.325 Base-Backbone interact. energy: 2.889 local terms energy: -166.935161 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -29.277 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -379.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.231079 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -106.702 Base-Backbone interact. energy: 2.911 local terms energy: -169.211739 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 1.010 (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: 432 Temperature: 1.300000 Total energy: -368.355153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009120 (E_RNA) where: Base-Base interactions energy: -227.530 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.887 local terms energy: -140.591957 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.654 (S_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: 432 Temperature: 1.350000 Total energy: -351.820220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.820220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960806 (E_RNA) where: Base-Base interactions energy: -206.738 where: short stacking energy: -93.884 Base-Backbone interact. energy: 2.857 local terms energy: -149.079447 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 1.141 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -709.478207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.478207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.707176 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.412 local terms energy: -231.968367 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -64.624 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -688.070614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.070614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.551736 (E_RNA) where: Base-Base interactions energy: -487.511 where: short stacking energy: -212.686 Base-Backbone interact. energy: -0.595 local terms energy: -205.445028 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 5.481 (S_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: 433 Temperature: 1.000000 Total energy: -581.978720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205406 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -176.575 Base-Backbone interact. energy: -1.290 local terms energy: -200.463829 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 8.227 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.185888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217878 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -170.928 Base-Backbone interact. energy: -1.569 local terms energy: -192.642208 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -44.625 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: 433 Temperature: 1.100000 Total energy: -537.313187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454125 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -171.690 Base-Backbone interact. energy: -1.768 local terms energy: -178.128197 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -42.659 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -479.893935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.121232 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -142.842 Base-Backbone interact. energy: 0.401 local terms energy: -192.529807 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -36.384 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -468.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.108924 (E_RNA) where: Base-Base interactions energy: -299.959 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.250 local terms energy: -168.900110 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.044 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -377.628014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150560 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.309 local terms energy: -161.030932 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -22.950 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -349.588053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.588053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.650396 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -91.978 Base-Backbone interact. energy: -3.687 local terms energy: -163.219747 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 1.062 (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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -361.736513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.736513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.951302 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -97.958 Base-Backbone interact. energy: 0.502 local terms energy: -134.830663 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -17.341 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -727.946857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.946857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.950297 (E_RNA) where: Base-Base interactions energy: -497.926 where: short stacking energy: -232.042 Base-Backbone interact. energy: -1.148 local terms energy: -228.876009 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -60.656 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -688.167531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.167531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.352509 (E_RNA) where: Base-Base interactions energy: -469.976 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.760 local terms energy: -222.616707 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 5.185 (S_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: -590.688777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.688777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032119 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.556 local terms energy: -205.862351 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -42.969 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -590.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936565 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -191.041 Base-Backbone interact. energy: -0.596 local terms energy: -216.415745 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 9.093 (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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -546.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061483 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -156.744 Base-Backbone interact. energy: -1.319 local terms energy: -177.534961 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -37.997 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -474.110201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.110201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133313 (E_RNA) where: Base-Base interactions energy: -286.523 where: short stacking energy: -136.694 Base-Backbone interact. energy: 1.551 local terms energy: -189.160955 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -28.175 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: 434 Temperature: 1.200000 Total energy: -464.588735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.588735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.845935 (E_RNA) where: Base-Base interactions energy: -290.439 where: short stacking energy: -146.850 Base-Backbone interact. energy: 0.264 local terms energy: -174.670527 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -36.699 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -389.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955232 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.311 local terms energy: -151.562611 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -358.553367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.553367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923537 (E_RNA) where: Base-Base interactions energy: -238.048 where: short stacking energy: -117.358 Base-Backbone interact. energy: 0.298 local terms energy: -121.174357 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -25.492 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -379.943108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.635011 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.208 local terms energy: -139.319749 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -17.674 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -733.913140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.913140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.413762 (E_RNA) where: Base-Base interactions energy: -500.553 where: short stacking energy: -211.995 Base-Backbone interact. energy: -2.758 local terms energy: -231.102918 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.501 (S_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: 435 Temperature: 0.950000 Total energy: -699.842234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.842234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.484490 (E_RNA) where: Base-Base interactions energy: -476.878 where: short stacking energy: -214.554 Base-Backbone interact. energy: 4.064 local terms energy: -232.670819 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 5.642 (S_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: 435 Temperature: 1.000000 Total energy: -612.048212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.048212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117938 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -186.875 Base-Backbone interact. energy: -0.921 local terms energy: -209.274768 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -562.154496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115316 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.256 local terms energy: -202.650553 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 8.961 (S_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: -550.483809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758823 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -161.868 Base-Backbone interact. energy: -3.834 local terms energy: -188.787185 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -36.647 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -496.475921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555759 (E_RNA) where: Base-Base interactions energy: -324.886 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.892 local terms energy: -169.777556 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -42.545 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: 435 Temperature: 1.200000 Total energy: -443.636312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.015819 (E_RNA) where: Base-Base interactions energy: -283.674 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.040 local terms energy: -160.301282 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -34.619 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -394.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.591922 (E_RNA) where: Base-Base interactions energy: -232.581 where: short stacking energy: -116.083 Base-Backbone interact. energy: 0.292 local terms energy: -163.302659 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -21.602 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -382.088252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.088252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161654 (E_RNA) where: Base-Base interactions energy: -231.318 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.255 local terms energy: -150.589382 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -27.771 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -354.217093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491770 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -96.527 Base-Backbone interact. energy: 0.907 local terms energy: -145.672486 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -16.488 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -736.969753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.914560 (E_RNA) where: Base-Base interactions energy: -509.381 where: short stacking energy: -210.745 Base-Backbone interact. energy: -1.030 local terms energy: -227.503292 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.945 (S_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: 436 Temperature: 0.950000 Total energy: -696.978781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.978781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.298518 (E_RNA) where: Base-Base interactions energy: -473.794 where: short stacking energy: -213.360 Base-Backbone interact. energy: -1.554 local terms energy: -225.949986 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -618.311363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.311363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.596479 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -178.156 Base-Backbone interact. energy: -1.960 local terms energy: -208.247584 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -49.590 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.440078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899710 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -180.140 Base-Backbone interact. energy: -1.526 local terms energy: -210.221884 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 8.460 (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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -519.630243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.630243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954282 (E_RNA) where: Base-Base interactions energy: -331.137 where: short stacking energy: -155.717 Base-Backbone interact. energy: 1.081 local terms energy: -189.897784 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -39.171 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -520.906616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.906616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964852 (E_RNA) where: Base-Base interactions energy: -340.572 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.533 local terms energy: -179.859325 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.601 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -449.491366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.491366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968769 (E_RNA) where: Base-Base interactions energy: -283.368 where: short stacking energy: -131.655 Base-Backbone interact. energy: 5.360 local terms energy: -171.959814 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -25.758 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -398.620173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.620173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.671419 (E_RNA) where: Base-Base interactions energy: -237.702 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.485 local terms energy: -160.484265 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -34.648 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -393.007249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.385963 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -107.677 Base-Backbone interact. energy: 0.208 local terms energy: -159.110256 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -22.496 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -344.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.197088 (E_RNA) where: Base-Base interactions energy: -210.795 where: short stacking energy: -102.193 Base-Backbone interact. energy: 0.237 local terms energy: -134.638371 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.908 (S_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: 437 Temperature: 0.900000 Total energy: -722.664124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.664124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.120847 (E_RNA) where: Base-Base interactions energy: -496.569 where: short stacking energy: -218.328 Base-Backbone interact. energy: -1.443 local terms energy: -225.108848 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -58.877 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: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -695.277256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.277256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.872629 (E_RNA) where: Base-Base interactions energy: -470.792 where: short stacking energy: -207.155 Base-Backbone interact. energy: -1.129 local terms energy: -228.951880 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 5.595 (S_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: 437 Temperature: 1.000000 Total energy: -608.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221360 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.847 local terms energy: -206.087076 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -43.120 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307531 (E_RNA) where: Base-Base interactions energy: -357.024 where: short stacking energy: -177.960 Base-Backbone interact. energy: -1.990 local terms energy: -212.293618 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -50.513 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -570.270139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333577 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.869 local terms energy: -215.948136 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 8.063 (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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -547.724581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395859 (E_RNA) where: Base-Base interactions energy: -364.108 where: short stacking energy: -149.715 Base-Backbone interact. energy: -1.357 local terms energy: -182.930883 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.671 (S_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: 437 Temperature: 1.200000 Total energy: -434.543977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.853981 (E_RNA) where: Base-Base interactions energy: -277.900 where: short stacking energy: -128.199 Base-Backbone interact. energy: 1.820 local terms energy: -158.774246 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -23.925 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -397.571427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.571427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387160 (E_RNA) where: Base-Base interactions energy: -239.395 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.045 local terms energy: -158.947748 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.816 (S_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: 437 Temperature: 1.300000 Total energy: -372.340372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926592 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.922 local terms energy: -118.037654 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -14.862 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -326.757562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.757562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582133 (E_RNA) where: Base-Base interactions energy: -193.342 where: short stacking energy: -89.883 Base-Backbone interact. energy: -1.055 local terms energy: -134.185229 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 1.825 (S_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: 438 Temperature: 0.900000 Total energy: -716.142244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.142244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.227525 (E_RNA) where: Base-Base interactions energy: -473.243 where: short stacking energy: -206.411 Base-Backbone interact. energy: -1.350 local terms energy: -246.635448 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 5.085 (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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -698.218429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.218429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.257388 (E_RNA) where: Base-Base interactions energy: -484.552 where: short stacking energy: -208.390 Base-Backbone interact. energy: -0.227 local terms energy: -213.478078 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -604.306255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579529 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -204.782 Base-Backbone interact. energy: -1.136 local terms energy: -208.572378 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -52.153 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -575.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244581 (E_RNA) where: Base-Base interactions energy: -369.382 where: short stacking energy: -169.184 Base-Backbone interact. energy: -1.440 local terms energy: -205.422772 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -37.582 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -560.516918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.516918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215523 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.191 local terms energy: -193.874746 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 8.699 (S_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: 438 Temperature: 1.150000 Total energy: -525.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206515 (E_RNA) where: Base-Base interactions energy: -346.189 where: short stacking energy: -148.197 Base-Backbone interact. energy: -1.696 local terms energy: -178.321687 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -33.749 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -411.324885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.423845 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -121.803 Base-Backbone interact. energy: -1.003 local terms energy: -151.794243 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -21.042 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -450.180230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.180230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706305 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -130.969 Base-Backbone interact. energy: -0.248 local terms energy: -167.422069 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -28.276 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -353.770546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.770546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.434017 (E_RNA) where: Base-Base interactions energy: -212.558 where: short stacking energy: -110.548 Base-Backbone interact. energy: 1.438 local terms energy: -144.313643 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 1.663 (S_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: 438 Temperature: 1.350000 Total energy: -368.815995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.815995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.010920 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.249 local terms energy: -160.198185 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -22.844 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -735.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.590779 (E_RNA) where: Base-Base interactions energy: -496.266 where: short stacking energy: -222.875 Base-Backbone interact. energy: -0.876 local terms energy: -243.448555 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -699.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.548029 (E_RNA) where: Base-Base interactions energy: -482.913 where: short stacking energy: -208.142 Base-Backbone interact. energy: 1.962 local terms energy: -218.596872 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -617.055463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.304723 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -199.298 Base-Backbone interact. energy: -0.918 local terms energy: -208.374909 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -60.177 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -567.488559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582315 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -160.709 Base-Backbone interact. energy: -1.126 local terms energy: -207.202826 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -47.863 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: 439 Temperature: 1.100000 Total energy: -568.211313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295629 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -183.693 Base-Backbone interact. energy: -1.714 local terms energy: -198.232210 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 9.084 (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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -524.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046467 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -158.485 Base-Backbone interact. energy: 0.441 local terms energy: -174.154833 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.696 (S_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: 439 Temperature: 1.200000 Total energy: -379.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.877707 (E_RNA) where: Base-Base interactions energy: -220.861 where: short stacking energy: -119.921 Base-Backbone interact. energy: -1.031 local terms energy: -157.985565 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -21.711 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: 439 Temperature: 1.250000 Total energy: -437.816740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.816740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.316839 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.638438 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -27.679 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -355.429980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866878 (E_RNA) where: Base-Base interactions energy: -207.292 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.949 local terms energy: -147.626027 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -20.188 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -408.827166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.017375 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.687 local terms energy: -164.326291 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -25.875 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -722.196082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.196082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.146726 (E_RNA) where: Base-Base interactions energy: -504.827 where: short stacking energy: -234.322 Base-Backbone interact. energy: -0.860 local terms energy: -222.459834 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 5.951 (S_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: 440 Temperature: 0.950000 Total energy: -684.591027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.591027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.768336 (E_RNA) where: Base-Base interactions energy: -463.264 where: short stacking energy: -202.256 Base-Backbone interact. energy: 4.776 local terms energy: -226.280520 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -61.914 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -624.361796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.361796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.485095 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.977 local terms energy: -215.477938 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -63.028 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -559.266362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.266362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345802 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.674 local terms energy: -172.439741 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -31.759 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: 440 Temperature: 1.100000 Total energy: -541.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937106 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -158.192 Base-Backbone interact. energy: -2.123 local terms energy: -174.496196 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -32.363 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789848 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -179.562 Base-Backbone interact. energy: 2.271 local terms energy: -190.798311 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 8.333 (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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -463.014515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.014515 (E_RNA) where: Base-Base interactions energy: -283.230 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.201 local terms energy: -179.584359 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -384.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325293 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.242 local terms energy: -158.596307 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -17.306 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -424.837619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.837619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.998106 (E_RNA) where: Base-Base interactions energy: -258.438 where: short stacking energy: -113.237 Base-Backbone interact. energy: 1.091 local terms energy: -167.650735 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -26.569 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -361.809854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.809854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351048 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -96.705 Base-Backbone interact. energy: 1.740 local terms energy: -136.030836 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -15.772 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -697.816054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.171716 (E_RNA) where: Base-Base interactions energy: -483.760 where: short stacking energy: -213.376 Base-Backbone interact. energy: -1.199 local terms energy: -219.212505 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 6.356 (S_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: 441 Temperature: 0.950000 Total energy: -676.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.774764 (E_RNA) where: Base-Base interactions energy: -465.165 where: short stacking energy: -208.175 Base-Backbone interact. energy: -1.829 local terms energy: -209.780938 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -61.181 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -569.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343848 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -192.926 Base-Backbone interact. energy: 3.944 local terms energy: -205.882894 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -49.178 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.661662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711014 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -178.262 Base-Backbone interact. energy: -1.013 local terms energy: -196.296769 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -556.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707918 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -173.496 Base-Backbone interact. energy: -3.019 local terms energy: -174.297094 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -45.735 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -536.898528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564901 (E_RNA) where: Base-Base interactions energy: -349.134 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.443 local terms energy: -196.987458 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 9.666 (S_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: 441 Temperature: 1.200000 Total energy: -485.598595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856802 (E_RNA) where: Base-Base interactions energy: -298.274 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.815 local terms energy: -186.768144 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -43.670 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -440.364454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.483962 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -114.114 Base-Backbone interact. energy: -2.102 local terms energy: -175.992974 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -21.256 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -384.627795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.627795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.928952 (E_RNA) where: Base-Base interactions energy: -239.158 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.235 local terms energy: -145.535719 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -24.817 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -335.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.934728 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -81.838 Base-Backbone interact. energy: -1.317 local terms energy: -137.979821 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 1.238 (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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -695.111282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.111282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.149025 (E_RNA) where: Base-Base interactions energy: -469.057 where: short stacking energy: -203.002 Base-Backbone interact. energy: -3.026 local terms energy: -223.066187 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -57.986 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -692.983461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.983461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.926255 (E_RNA) where: Base-Base interactions energy: -489.398 where: short stacking energy: -213.879 Base-Backbone interact. energy: 1.793 local terms energy: -211.321975 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 5.943 (S_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: 442 Temperature: 1.000000 Total energy: -598.485659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490512 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -200.266 Base-Backbone interact. energy: -0.789 local terms energy: -191.646966 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -557.101544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476250 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.486 local terms energy: -209.560816 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -49.678 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -558.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474724 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.189 local terms energy: -193.036357 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.597 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -538.384045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032921 (E_RNA) where: Base-Base interactions energy: -366.773 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.850 local terms energy: -183.409679 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 12.649 (S_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: 442 Temperature: 1.200000 Total energy: -445.436531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.663610 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.737 local terms energy: -155.018857 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -30.182 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -438.085892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.085892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.343881 (E_RNA) where: Base-Base interactions energy: -279.879 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.200 local terms energy: -158.264763 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -33.822 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -387.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375158 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -115.233 Base-Backbone interact. energy: -2.091 local terms energy: -154.789232 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -16.164 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -323.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.282279 (E_RNA) where: Base-Base interactions energy: -184.578 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.368 local terms energy: -139.336583 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -17.190 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -698.991217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.991217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.033267 (E_RNA) where: Base-Base interactions energy: -470.140 where: short stacking energy: -205.851 Base-Backbone interact. energy: -1.576 local terms energy: -227.317840 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -58.217 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: 443 Temperature: 0.950000 Total energy: -695.184903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.184903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.977127 (E_RNA) where: Base-Base interactions energy: -478.679 where: short stacking energy: -214.860 Base-Backbone interact. energy: -0.814 local terms energy: -222.484497 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 6.792 (S_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: 443 Temperature: 1.000000 Total energy: -599.888322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001397 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.633 local terms energy: -208.419763 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -42.720 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -552.478682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715416 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -160.050 Base-Backbone interact. energy: -2.287 local terms energy: -179.388978 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -36.063 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -548.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145894 (E_RNA) where: Base-Base interactions energy: -357.243 where: short stacking energy: -184.950 Base-Backbone interact. energy: -0.290 local terms energy: -190.612156 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -54.030 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -505.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447403 (E_RNA) where: Base-Base interactions energy: -327.455 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.399 local terms energy: -185.593686 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 7.573 (S_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: 443 Temperature: 1.200000 Total energy: -457.208278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.208278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.481688 (E_RNA) where: Base-Base interactions energy: -291.232 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.612 local terms energy: -165.637978 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -36.113 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -433.340055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.340055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.076086 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -125.783 Base-Backbone interact. energy: 1.817 local terms energy: -166.721774 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -25.732 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -383.379856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.632406 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.469 local terms energy: -158.288323 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -18.793 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -323.226529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.226529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.151381 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.682 local terms energy: -129.227516 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.925 (S_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: 444 Temperature: 0.900000 Total energy: -716.704701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.704701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.433565 (E_RNA) where: Base-Base interactions energy: -501.012 where: short stacking energy: -226.497 Base-Backbone interact. energy: -1.386 local terms energy: -219.035916 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: 4.729 (S_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: 444 Temperature: 0.950000 Total energy: -670.498600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.498600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.660922 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -189.365 Base-Backbone interact. energy: -2.105 local terms energy: -221.111628 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -561.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835330 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -170.289 Base-Backbone interact. energy: -1.103 local terms energy: -192.935626 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.911 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272207 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -179.873 Base-Backbone interact. energy: 0.555 local terms energy: -203.456086 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -531.697601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869001 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -185.637 Base-Backbone interact. energy: -0.764 local terms energy: -194.833586 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -56.751 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -490.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129752 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.909 local terms energy: -182.119259 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 9.199 (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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -470.331223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.331223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.078971 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.269 local terms energy: -177.942838 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -38.096 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -405.257098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.257098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.784079 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -112.910 Base-Backbone interact. energy: -1.059 local terms energy: -169.847102 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.527 (S_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: 444 Temperature: 1.300000 Total energy: -360.050274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.078148 (E_RNA) where: Base-Base interactions energy: -217.041 where: short stacking energy: -100.180 Base-Backbone interact. energy: -0.413 local terms energy: -142.624460 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -349.188519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.527874 (E_RNA) where: Base-Base interactions energy: -211.829 where: short stacking energy: -95.711 Base-Backbone interact. energy: 7.124 local terms energy: -144.822812 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -11.012 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -717.381391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.381391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.808633 (E_RNA) where: Base-Base interactions energy: -498.362 where: short stacking energy: -221.384 Base-Backbone interact. energy: -0.061 local terms energy: -223.386036 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 4.427 (S_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: 445 Temperature: 0.950000 Total energy: -716.047643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.047643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367928 (E_RNA) where: Base-Base interactions energy: -487.989 where: short stacking energy: -223.100 Base-Backbone interact. energy: -1.911 local terms energy: -226.468093 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -67.529 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -569.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305418 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -176.436 Base-Backbone interact. energy: 0.246 local terms energy: -202.686714 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -40.051 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -591.998943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151833 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.447 local terms energy: -199.668637 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -41.299 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -494.788573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.788573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965672 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -158.615 Base-Backbone interact. energy: -1.206 local terms energy: -171.900276 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -31.329 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -487.676695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.062333 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -151.474 Base-Backbone interact. energy: 0.153 local terms energy: -163.312682 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 10.386 (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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -448.180359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.180359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.112109 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.180 local terms energy: -154.835066 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.932 (S_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: 445 Temperature: 1.250000 Total energy: -391.428110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586869 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -121.821 Base-Backbone interact. energy: 0.388 local terms energy: -138.987860 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -19.595 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -349.956886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.526052 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.394 local terms energy: -142.099343 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -340.480439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.556659 (E_RNA) where: Base-Base interactions energy: -200.264 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.247 local terms energy: -140.046092 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -702.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.824576 (E_RNA) where: Base-Base interactions energy: -487.971 where: short stacking energy: -220.508 Base-Backbone interact. energy: -2.534 local terms energy: -215.319406 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 2.959 (S_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: 446 Temperature: 0.950000 Total energy: -701.118795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.118795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.250973 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -211.479 Base-Backbone interact. energy: -1.778 local terms energy: -216.109897 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -62.462 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.399951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587755 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -182.095 Base-Backbone interact. energy: 0.423 local terms energy: -197.906978 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -42.542 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -565.114398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472770 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -161.861 Base-Backbone interact. energy: 1.486 local terms energy: -181.365558 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -41.894 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -516.705914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.705914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915038 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.812 local terms energy: -194.051226 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -35.301 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -489.634259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007005 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -161.700 Base-Backbone interact. energy: 0.618 local terms energy: -172.509092 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 8.373 (S_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: 446 Temperature: 1.200000 Total energy: -454.327707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.327707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.457810 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.679 local terms energy: -164.332782 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -24.599 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -397.799914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.799914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.720531 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -128.536 Base-Backbone interact. energy: 2.465 local terms energy: -143.856001 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.921 (S_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: -376.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.596615 (E_RNA) where: Base-Base interactions energy: -223.960 where: short stacking energy: -108.815 Base-Backbone interact. energy: -1.429 local terms energy: -151.207056 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.577 (S_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: 446 Temperature: 1.350000 Total energy: -362.427444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.723065 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -110.124 Base-Backbone interact. energy: 1.887 local terms energy: -156.155557 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -13.366 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -725.163255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.163255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.068437 (E_RNA) where: Base-Base interactions energy: -506.843 where: short stacking energy: -223.304 Base-Backbone interact. energy: -1.114 local terms energy: -221.111182 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 3.905 (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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -693.691826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.691826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.006959 (E_RNA) where: Base-Base interactions energy: -474.148 where: short stacking energy: -203.717 Base-Backbone interact. energy: -0.588 local terms energy: -219.270879 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -58.072 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: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -588.310253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391734 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -167.431 Base-Backbone interact. energy: 0.492 local terms energy: -207.227931 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -563.747998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770331 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -164.941 Base-Backbone interact. energy: 1.791 local terms energy: -197.186619 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -526.360543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.360543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820368 (E_RNA) where: Base-Base interactions energy: -344.180 where: short stacking energy: -166.009 Base-Backbone interact. energy: 0.130 local terms energy: -182.770192 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.676 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -465.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805212 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.708 local terms energy: -167.911038 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -29.007 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -464.079859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957515 (E_RNA) where: Base-Base interactions energy: -307.728 where: short stacking energy: -132.818 Base-Backbone interact. energy: -1.108 local terms energy: -165.122217 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 9.878 (S_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: 447 Temperature: 1.250000 Total energy: -382.907084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.907084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.001963 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.673 local terms energy: -144.981689 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -14.150 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: 447 Temperature: 1.300000 Total energy: -377.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125310 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.949 local terms energy: -152.025769 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -21.138 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: 447 Temperature: 1.350000 Total energy: -343.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790479 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -94.273 Base-Backbone interact. energy: 0.163 local terms energy: -135.224930 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 4.547 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -739.506207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.506207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.163380 (E_RNA) where: Base-Base interactions energy: -503.304 where: short stacking energy: -222.960 Base-Backbone interact. energy: -2.171 local terms energy: -238.688094 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 4.657 (S_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: 448 Temperature: 0.950000 Total energy: -697.313642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.313642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.461989 (E_RNA) where: Base-Base interactions energy: -461.213 where: short stacking energy: -207.495 Base-Backbone interact. energy: -0.948 local terms energy: -235.300354 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -59.170 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -601.380602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927803 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -178.781 Base-Backbone interact. energy: -1.346 local terms energy: -197.007757 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -45.714 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -568.235535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.315433 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.668 local terms energy: -176.272466 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -37.703 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -525.131049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265065 (E_RNA) where: Base-Base interactions energy: -324.946 where: short stacking energy: -173.912 Base-Backbone interact. energy: 0.333 local terms energy: -200.651983 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.260 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -480.803877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.803877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147702 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -152.388 Base-Backbone interact. energy: -1.867 local terms energy: -181.047721 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -34.807 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -489.192346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.102567 (E_RNA) where: Base-Base interactions energy: -305.657 where: short stacking energy: -133.798 Base-Backbone interact. energy: -0.922 local terms energy: -192.523195 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 9.910 (S_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: 448 Temperature: 1.250000 Total energy: -421.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274175 (E_RNA) where: Base-Base interactions energy: -272.242 where: short stacking energy: -127.930 Base-Backbone interact. energy: -1.408 local terms energy: -147.623950 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -24.283 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: 448 Temperature: 1.300000 Total energy: -410.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.031353 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -114.177 Base-Backbone interact. energy: 1.775 local terms energy: -169.979780 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -346.746538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.746538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.086026 (E_RNA) where: Base-Base interactions energy: -187.596 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.510 local terms energy: -158.979740 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -13.276 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -718.139128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.139128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.968418 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -229.674 Base-Backbone interact. energy: -1.146 local terms energy: -221.783546 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 5.829 (S_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: 449 Temperature: 0.950000 Total energy: -705.703395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.703395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.960839 (E_RNA) where: Base-Base interactions energy: -477.108 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.397 local terms energy: -228.455881 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -69.679 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -564.696894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776803 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.264 local terms energy: -208.076913 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -46.167 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: 449 Temperature: 1.050000 Total energy: -590.103761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532021 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.751 local terms energy: -192.598512 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -42.870 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -524.208164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459612 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -156.816 Base-Backbone interact. energy: 0.742 local terms energy: -191.237216 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -42.645 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -511.728980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.728980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887351 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -167.221 Base-Backbone interact. energy: 0.367 local terms energy: -183.671799 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 9.158 (S_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: 449 Temperature: 1.200000 Total energy: -450.348903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503196 (E_RNA) where: Base-Base interactions energy: -281.118 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.601 local terms energy: -168.783384 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -23.465 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -393.611297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.759548 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.131 local terms energy: -150.515790 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -17.556 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -403.894982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.006434 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -104.773 Base-Backbone interact. energy: -2.058 local terms energy: -176.287448 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -348.774692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.774692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.363843 (E_RNA) where: Base-Base interactions energy: -212.466 where: short stacking energy: -106.168 Base-Backbone interact. energy: 1.463 local terms energy: -138.361410 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -13.957 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -739.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.489326 (E_RNA) where: Base-Base interactions energy: -498.654 where: short stacking energy: -219.615 Base-Backbone interact. energy: -1.248 local terms energy: -240.587084 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -67.676 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -714.108371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.108371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.092871 (E_RNA) where: Base-Base interactions energy: -496.644 where: short stacking energy: -218.535 Base-Backbone interact. energy: -1.069 local terms energy: -219.380431 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 2.985 (S_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: 450 Temperature: 1.000000 Total energy: -602.768694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805091 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.508 local terms energy: -200.802006 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 2.036 (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: 450 Temperature: 1.050000 Total energy: -570.750368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758021 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -180.650 Base-Backbone interact. energy: -1.978 local terms energy: -181.922472 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -499.905872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470193 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.545 local terms energy: -191.762051 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.355 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -497.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847626 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -159.884 Base-Backbone interact. energy: -1.406 local terms energy: -178.125592 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 10.829 (S_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: 450 Temperature: 1.200000 Total energy: -486.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188337 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.160 local terms energy: -163.575032 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -22.099 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -386.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439391 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.194 local terms energy: -140.842357 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -428.290194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.290194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.759516 (E_RNA) where: Base-Base interactions energy: -276.181 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.683 local terms energy: -151.894941 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -27.000 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -340.014788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.576837 (E_RNA) where: Base-Base interactions energy: -188.336 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.748 local terms energy: -151.492540 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -13.981 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -713.426033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.426033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.119951 (E_RNA) where: Base-Base interactions energy: -494.696 where: short stacking energy: -207.624 Base-Backbone interact. energy: -0.819 local terms energy: -218.604831 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.694 (S_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: 451 Temperature: 0.950000 Total energy: -705.032644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.122599 (E_RNA) where: Base-Base interactions energy: -487.670 where: short stacking energy: -208.982 Base-Backbone interact. energy: -1.243 local terms energy: -223.209638 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 7.090 (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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -615.305662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.305662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.565387 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -187.597 Base-Backbone interact. energy: -0.561 local terms energy: -202.318553 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -48.963 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: 451 Temperature: 1.050000 Total energy: -569.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377140 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -158.255 Base-Backbone interact. energy: -1.865 local terms energy: -188.776821 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -36.920 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -532.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103817 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -175.536 Base-Backbone interact. energy: -1.641 local terms energy: -181.199853 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -502.101328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.101328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345829 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -157.895 Base-Backbone interact. energy: -1.001 local terms energy: -187.111655 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 12.245 (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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -457.438493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544301 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -126.681 Base-Backbone interact. energy: -2.417 local terms energy: -159.293208 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -433.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.328366 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.308 local terms energy: -164.004651 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -357.185163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.185163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.911801 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -99.279 Base-Backbone interact. energy: 1.387 local terms energy: -145.335323 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -9.463 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -359.120205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.120205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.284950 (E_RNA) where: Base-Base interactions energy: -211.842 where: short stacking energy: -99.206 Base-Backbone interact. energy: 1.721 local terms energy: -149.163740 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -17.454 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -727.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.659014 (E_RNA) where: Base-Base interactions energy: -507.076 where: short stacking energy: -216.117 Base-Backbone interact. energy: -1.029 local terms energy: -225.554900 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 5.880 (S_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: 452 Temperature: 0.950000 Total energy: -690.393493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.393493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.871440 (E_RNA) where: Base-Base interactions energy: -460.368 where: short stacking energy: -214.754 Base-Backbone interact. energy: 1.719 local terms energy: -232.222668 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -62.095 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) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -620.376376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.376376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.630904 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -190.187 Base-Backbone interact. energy: -0.773 local terms energy: -202.478037 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -39.086 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: 452 Temperature: 1.050000 Total energy: -579.273429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332481 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -159.712 Base-Backbone interact. energy: -1.593 local terms energy: -175.725906 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -37.654 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -516.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451859 (E_RNA) where: Base-Base interactions energy: -319.052 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.543 local terms energy: -196.856515 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -35.157 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: 452 Temperature: 1.150000 Total energy: -514.564812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.564812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.470589 (E_RNA) where: Base-Base interactions energy: -332.403 where: short stacking energy: -157.697 Base-Backbone interact. energy: -1.093 local terms energy: -193.974482 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 12.906 (S_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: 452 Temperature: 1.200000 Total energy: -447.054033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.054033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.130958 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -128.472 Base-Backbone interact. energy: -1.118 local terms energy: -179.603013 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -33.426 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -440.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602515 (E_RNA) where: Base-Base interactions energy: -281.977 where: short stacking energy: -133.231 Base-Backbone interact. energy: 5.587 local terms energy: -164.212086 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -27.488 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -385.301071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.301071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577966 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -92.807 Base-Backbone interact. energy: -1.415 local terms energy: -162.732901 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -22.496 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -336.531715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.693119 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.452 local terms energy: -148.313229 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -12.712 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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -702.891083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.891083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.533436 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -209.103 Base-Backbone interact. energy: -0.975 local terms energy: -218.465952 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 3.642 (S_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: 453 Temperature: 0.950000 Total energy: -703.134661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.134661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.446831 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -205.835 Base-Backbone interact. energy: -1.010 local terms energy: -231.146262 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -59.914 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -614.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817920 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.724 local terms energy: -207.995995 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -48.467 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -573.129383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447115 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.644 local terms energy: -185.295300 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -43.420 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -523.303714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564384 (E_RNA) where: Base-Base interactions energy: -339.593 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.460 local terms energy: -183.511139 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -41.619 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -454.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331526 (E_RNA) where: Base-Base interactions energy: -275.860 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.506 local terms energy: -185.965402 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 8.095 (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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -428.751827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.751827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484225 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -131.194 Base-Backbone interact. energy: -1.737 local terms energy: -169.108670 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.732 (S_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: 453 Temperature: 1.250000 Total energy: -418.754255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.754255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.088183 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -109.364 Base-Backbone interact. energy: -1.307 local terms energy: -165.647905 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -27.612 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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -406.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.598458 (E_RNA) where: Base-Base interactions energy: -258.229 where: short stacking energy: -116.322 Base-Backbone interact. energy: 3.668 local terms energy: -152.037495 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -25.231 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -337.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613777 (E_RNA) where: Base-Base interactions energy: -207.189 where: short stacking energy: -94.387 Base-Backbone interact. energy: 0.106 local terms energy: -130.530154 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -18.274 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) out arg RESULTS//1/AP5-7fbee2b3_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -715.420481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.053022 (E_RNA) where: Base-Base interactions energy: -506.366 where: short stacking energy: -229.370 Base-Backbone interact. energy: -2.267 local terms energy: -210.420684 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 3.633 (S_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: 454 Temperature: 0.950000 Total energy: -702.437187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.437187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.807883 (E_RNA) where: Base-Base interactions energy: -483.437 where: short stacking energy: -213.886 Base-Backbone interact. energy: -0.425 local terms energy: -218.945731 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -61.560 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -617.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.671963 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.949 local terms energy: -194.914645 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.876 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.580579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696361 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -173.858 Base-Backbone interact. energy: -1.756 local terms energy: -205.936328 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -532.506884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130895 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -161.233 Base-Backbone interact. energy: -1.545 local terms energy: -194.003956 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.526 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -446.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.048015 (E_RNA) where: Base-Base interactions energy: -277.413 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.788 local terms energy: -176.846970 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 8.251 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -416.181998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.181998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.393500 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.826 local terms energy: -160.807121 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -19.419 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -403.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.645539 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -109.307 Base-Backbone interact. energy: -1.603 local terms energy: -174.252997 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -33.054 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: 454 Temperature: 1.300000 Total energy: -400.535023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.535023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.535023 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -112.029 Base-Backbone interact. energy: 0.898 local terms energy: -158.535088 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -356.901752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.948715 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.536 local terms energy: -150.710254 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -16.141 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) DONE DONE