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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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-d5f72442/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP5-d5f72442/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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -392.868426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.868426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216242 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -114.160 Base-Backbone interact. energy: -1.341 local terms energy: -163.814983 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -18.120 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -363.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.078095 (E_RNA) where: Base-Base interactions energy: -234.477 where: short stacking energy: -113.871 Base-Backbone interact. energy: 2.260 local terms energy: -131.861513 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -14.218 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: 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -418.642986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.642986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514547 (E_RNA) where: Base-Base interactions energy: -241.177 where: short stacking energy: -122.844 Base-Backbone interact. energy: 5.252 local terms energy: -183.589231 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -28.629 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: 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -356.802759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.802759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.258712 (E_RNA) where: Base-Base interactions energy: -215.519 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.281 local terms energy: -141.458453 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -437.862772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.862772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.502358 (E_RNA) where: Base-Base interactions energy: -263.803 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.468 local terms energy: -174.230667 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -32.251 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: 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -386.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717677 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -108.837 Base-Backbone interact. energy: -3.074 local terms energy: -147.880587 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -358.935624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990790 (E_RNA) where: Base-Base interactions energy: -220.816 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.877 local terms energy: -138.297470 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -338.338384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.338384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551901 (E_RNA) where: Base-Base interactions energy: -207.806 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.935 local terms energy: -129.810292 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -18.465 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: 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -431.595419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.595419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858758 (E_RNA) where: Base-Base interactions energy: -255.748 where: short stacking energy: -136.375 Base-Backbone interact. energy: -1.046 local terms energy: -175.064111 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -395.055092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.055092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646849 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -96.293 Base-Backbone interact. energy: 2.426 local terms energy: -175.717960 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -19.687 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.331832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.331832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.630700 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.308 local terms energy: -144.122992 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -16.617 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -398.512775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.512775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.780732 (E_RNA) where: Base-Base interactions energy: -239.693 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.736 local terms energy: -158.351785 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -25.504 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -350.150793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224853 (E_RNA) where: Base-Base interactions energy: -223.039 where: short stacking energy: -103.038 Base-Backbone interact. energy: 0.709 local terms energy: -127.895387 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -403.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.642611 (E_RNA) where: Base-Base interactions energy: -239.436 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.642 local terms energy: -163.564385 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -406.180279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.180279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660102 (E_RNA) where: Base-Base interactions energy: -249.219 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.215 local terms energy: -157.226494 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -26.202 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -388.721263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.721263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.985197 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.860 local terms energy: -149.000852 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 1.264 (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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -362.227558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.624511 (E_RNA) where: Base-Base interactions energy: -206.664 where: short stacking energy: -98.154 Base-Backbone interact. energy: 0.591 local terms energy: -156.551562 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -19.070 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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -374.416772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.416772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248610 (E_RNA) where: Base-Base interactions energy: -227.007 where: short stacking energy: -96.191 Base-Backbone interact. energy: -1.056 local terms energy: -147.185344 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -613.344584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.344584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.288521 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -194.470 Base-Backbone interact. energy: 0.044 local terms energy: -207.333446 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 4.944 (S_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: 10 Temperature: 0.950000 Total energy: -568.198363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932717 (E_RNA) where: Base-Base interactions energy: -352.726 where: short stacking energy: -193.762 Base-Backbone interact. energy: 0.041 local terms energy: -219.248160 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 3.734 (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: 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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -409.091056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.356310 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -108.531 Base-Backbone interact. energy: 0.965 local terms energy: -162.813214 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -433.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.382031 (E_RNA) where: Base-Base interactions energy: -270.237 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.579 local terms energy: -162.566723 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -386.880547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.395860 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.729 local terms energy: -168.748068 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -12.297 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -384.662115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.662115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273139 (E_RNA) where: Base-Base interactions energy: -234.047 where: short stacking energy: -107.754 Base-Backbone interact. energy: 1.358 local terms energy: -152.584801 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -345.545055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.545055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.699251 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -95.085 Base-Backbone interact. energy: 0.080 local terms energy: -145.076125 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -15.505 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -606.656920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.598496 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -194.498 Base-Backbone interact. energy: 0.373 local terms energy: -208.910448 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 4.942 (S_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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -523.023845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721027 (E_RNA) where: Base-Base interactions energy: -315.344 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.280 local terms energy: -212.097700 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 4.697 (S_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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -462.102904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.102904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476937 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -139.058 Base-Backbone interact. energy: -1.616 local terms energy: -180.496993 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -22.531 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -407.598792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.811107 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -116.696 Base-Backbone interact. energy: -1.481 local terms energy: -153.914112 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -17.152 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -424.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.015755 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.161 local terms energy: -162.892473 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -375.195487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720332 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.536 local terms energy: -139.488212 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -29.113 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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -369.157874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.157874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.322626 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.376 local terms energy: -143.394001 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -15.965 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: 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -584.750925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838073 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -193.901 Base-Backbone interact. energy: -0.199 local terms energy: -204.242702 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 5.087 (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: 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -502.412047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.412047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.476490 (E_RNA) where: Base-Base interactions energy: -298.420 where: short stacking energy: -166.714 Base-Backbone interact. energy: -1.835 local terms energy: -206.221193 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -518.678526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.678526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.551424 (E_RNA) where: Base-Base interactions energy: -323.387 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.294 local terms energy: -195.870242 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -39.883 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: 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: -423.633924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.633924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.106508 (E_RNA) where: Base-Base interactions energy: -272.181 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.980 local terms energy: -150.945398 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -29.883 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -443.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142030 (E_RNA) where: Base-Base interactions energy: -280.002 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.885 local terms energy: -164.255635 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 1.215 (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: 12 Temperature: 1.300000 Total energy: -377.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.206993 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -123.410 Base-Backbone interact. energy: 0.825 local terms energy: -132.495013 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.162 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -349.821745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.821745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.231239 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -111.257 Base-Backbone interact. energy: -2.020 local terms energy: -129.807257 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -22.166 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: 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -558.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450375 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.871 local terms energy: -188.232206 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 4.761 (S_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: 13 Temperature: 1.050000 Total energy: -529.465463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.073065 (E_RNA) where: Base-Base interactions energy: -335.912 where: short stacking energy: -152.987 Base-Backbone interact. energy: 0.104 local terms energy: -194.264948 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -44.295 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -486.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630828 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -176.601 Base-Backbone interact. energy: 0.066 local terms energy: -183.084023 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 3.852 (S_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: -393.220113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.586834 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.286 local terms energy: -155.022059 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -25.998 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -395.326653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.326653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.994356 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.405 local terms energy: -164.552377 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -23.115 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -388.997352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.997352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.129049 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -103.409 Base-Backbone interact. energy: -1.539 local terms energy: -148.848934 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -360.026771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.026771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.602453 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.878 local terms energy: -155.006784 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -15.639 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: 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -545.265350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446484 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -168.038 Base-Backbone interact. energy: -1.322 local terms energy: -203.656998 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -514.839112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.839112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375732 (E_RNA) where: Base-Base interactions energy: -333.529 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.526 local terms energy: -186.320659 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 5.537 (S_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: 14 Temperature: 1.100000 Total energy: -507.420132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829282 (E_RNA) where: Base-Base interactions energy: -314.888 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.859 local terms energy: -192.082847 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.193446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.193446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419388 (E_RNA) where: Base-Base interactions energy: -287.567 where: short stacking energy: -146.303 Base-Backbone interact. energy: -1.060 local terms energy: -175.791738 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -421.296808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.296808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.551664 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.552 local terms energy: -163.559120 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.959 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -394.684607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.914465 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -107.278 Base-Backbone interact. energy: 0.640 local terms energy: -170.016111 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -368.157914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.157914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.403045 (E_RNA) where: Base-Base interactions energy: -220.699 where: short stacking energy: -118.762 Base-Backbone interact. energy: 0.542 local terms energy: -148.246268 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -22.096 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -322.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.255207 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.914 local terms energy: -132.793439 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -578.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442931 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -193.949 Base-Backbone interact. energy: -0.318 local terms energy: -219.287349 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -56.907 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -526.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075764 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.645 local terms energy: -197.419070 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -45.369 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: 15 Temperature: 1.100000 Total energy: -523.202336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.496961 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -149.716 Base-Backbone interact. energy: 0.493 local terms energy: -172.956923 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -484.965013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.965013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126245 (E_RNA) where: Base-Base interactions energy: -308.191 where: short stacking energy: -132.089 Base-Backbone interact. energy: 0.096 local terms energy: -177.031470 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.786701 (E_RNA) where: Base-Base interactions energy: -254.757 where: short stacking energy: -111.478 Base-Backbone interact. energy: 1.115 local terms energy: -174.144845 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -381.876392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.065672 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.259 local terms energy: -148.348381 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -19.884 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -364.233801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470847 (E_RNA) where: Base-Base interactions energy: -213.561 where: short stacking energy: -115.031 Base-Backbone interact. energy: 0.434 local terms energy: -151.344187 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -337.423025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.423025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.006760 (E_RNA) where: Base-Base interactions energy: -209.221 where: short stacking energy: -97.805 Base-Backbone interact. energy: -1.052 local terms energy: -128.734579 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 1.584 (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: 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -559.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691983 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.631 local terms energy: -209.222078 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -508.522331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.522331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576538 (E_RNA) where: Base-Base interactions energy: -308.272 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.870 local terms energy: -199.434364 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -506.821795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.821795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854598 (E_RNA) where: Base-Base interactions energy: -342.219 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.357 local terms energy: -168.278509 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -484.912736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.046426 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.009 local terms energy: -167.489312 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -38.416 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: 16 Temperature: 1.200000 Total energy: -398.176630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.637511 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.514 local terms energy: -153.339554 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -17.813 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -424.000450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.000450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.550781 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.999 local terms energy: -166.126718 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -25.585 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -364.358756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.549017 (E_RNA) where: Base-Base interactions energy: -214.617 where: short stacking energy: -110.096 Base-Backbone interact. energy: 1.190 local terms energy: -151.122060 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -373.446982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.531935 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -125.340 Base-Backbone interact. energy: 2.295 local terms energy: -147.379909 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -589.926169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323409 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -207.287 Base-Backbone interact. energy: -0.369 local terms energy: -216.511563 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -58.680 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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -496.607783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.655731 (E_RNA) where: Base-Base interactions energy: -305.504 where: short stacking energy: -161.399 Base-Backbone interact. energy: 0.577 local terms energy: -191.728423 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.808967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.808967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459185 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -162.604 Base-Backbone interact. energy: -1.792 local terms energy: -167.769125 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -517.404369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.535636 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -144.787 Base-Backbone interact. energy: -1.277 local terms energy: -189.728484 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -36.146 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -396.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.013205 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.951 local terms energy: -156.624402 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -454.141422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.141422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.619179 (E_RNA) where: Base-Base interactions energy: -293.510 where: short stacking energy: -134.811 Base-Backbone interact. energy: -1.747 local terms energy: -159.361794 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -30.275 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -346.638845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.825466 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -94.391 Base-Backbone interact. energy: 1.295 local terms energy: -161.629607 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -365.332928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.332928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.905667 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.958 local terms energy: -137.036160 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -15.599 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: 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: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -596.486863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911040 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -194.715 Base-Backbone interact. energy: -0.836 local terms energy: -220.778511 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -55.635 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -497.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069076 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -166.205 Base-Backbone interact. energy: 0.246 local terms energy: -191.690732 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -525.916513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.916513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248184 (E_RNA) where: Base-Base interactions energy: -313.993 where: short stacking energy: -152.632 Base-Backbone interact. energy: -1.962 local terms energy: -210.293464 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -454.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.060192 (E_RNA) where: Base-Base interactions energy: -283.967 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.201 local terms energy: -174.892296 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 4.926 (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: 18 Temperature: 1.200000 Total energy: -455.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.965636 (E_RNA) where: Base-Base interactions energy: -276.500 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.342 local terms energy: -178.124261 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -34.589 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -389.254082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946303 (E_RNA) where: Base-Base interactions energy: -235.802 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.721 local terms energy: -153.424224 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -22.653 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -387.348730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258357 (E_RNA) where: Base-Base interactions energy: -252.480 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.808 local terms energy: -134.970859 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.910 (S_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: 18 Temperature: 1.350000 Total energy: -402.434226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.434226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.443671 (E_RNA) where: Base-Base interactions energy: -240.320 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.152 local terms energy: -161.971555 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -599.135713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468809 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -183.683 Base-Backbone interact. energy: -0.719 local terms energy: -203.987497 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -42.843 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -583.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608616 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.516 local terms energy: -205.276263 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -53.404 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.434456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.434456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744223 (E_RNA) where: Base-Base interactions energy: -306.170 where: short stacking energy: -157.201 Base-Backbone interact. energy: -1.986 local terms energy: -195.589106 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -33.730 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -452.418071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.418071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.132726 (E_RNA) where: Base-Base interactions energy: -291.941 where: short stacking energy: -143.686 Base-Backbone interact. energy: -1.637 local terms energy: -163.554608 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 4.715 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -413.647847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.647847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.890760 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -121.773 Base-Backbone interact. energy: 0.102 local terms energy: -163.069120 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -17.143 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -394.773242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099268 (E_RNA) where: Base-Base interactions energy: -237.263 where: short stacking energy: -118.425 Base-Backbone interact. energy: 0.142 local terms energy: -157.978690 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -26.394 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -380.998353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.998353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239850 (E_RNA) where: Base-Base interactions energy: -232.106 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.241 local terms energy: -148.892852 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -22.937 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -368.737447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.737447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.900080 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.809 local terms energy: -125.750799 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -679.230211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.230211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.278666 (E_RNA) where: Base-Base interactions energy: -454.147 where: short stacking energy: -218.210 Base-Backbone interact. energy: -1.522 local terms energy: -223.610274 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -62.305 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -645.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.533917 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.186 local terms energy: -213.665395 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -56.539 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -641.176069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.176069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.587890 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -200.241 Base-Backbone interact. energy: -0.024 local terms energy: -224.913167 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -551.840017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079155 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.098 local terms energy: -202.712400 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -49.269 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: 20 Temperature: 1.100000 Total energy: -486.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.720481 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -153.606 Base-Backbone interact. energy: 3.049 local terms energy: -173.267993 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -35.928 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.468781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.468781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.098187 (E_RNA) where: Base-Base interactions energy: -283.928 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.683 local terms energy: -174.486997 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -433.262597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.262597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.528794 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -138.991 Base-Backbone interact. energy: 0.787 local terms energy: -158.529563 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -27.247 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: 20 Temperature: 1.250000 Total energy: -387.072997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.338414 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.507 local terms energy: -147.557265 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -378.880900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.880900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.059268 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -93.016 Base-Backbone interact. energy: 1.148 local terms energy: -151.022280 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -364.615807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.219043 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -105.360 Base-Backbone interact. energy: 1.748 local terms energy: -145.968198 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -700.458916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.458916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.629273 (E_RNA) where: Base-Base interactions energy: -469.876 where: short stacking energy: -231.018 Base-Backbone interact. energy: -2.569 local terms energy: -228.184802 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -655.739440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.028045 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -209.060 Base-Backbone interact. energy: -1.137 local terms energy: -226.620284 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -65.303 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -622.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.630168 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.923 local terms energy: -216.741830 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -57.743 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: 21 Temperature: 1.050000 Total energy: -484.103180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.103180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301632 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.366 local terms energy: -183.911038 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -36.428 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -554.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457043 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -153.775 Base-Backbone interact. energy: -1.870 local terms energy: -210.140285 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -47.064 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -423.226914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.226914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.813681 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.389 local terms energy: -154.205830 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -418.540048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.801959 (E_RNA) where: Base-Base interactions energy: -254.972 where: short stacking energy: -127.940 Base-Backbone interact. energy: 0.628 local terms energy: -164.458071 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -24.527 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -419.613167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.928313 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.577 local terms energy: -153.225995 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -383.491809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.609892 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -115.630 Base-Backbone interact. energy: -1.115 local terms energy: -152.367182 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -18.429 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -369.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.639072 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -103.291 Base-Backbone interact. energy: 1.652 local terms energy: -140.494706 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -18.950 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -674.016550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.448680 (E_RNA) where: Base-Base interactions energy: -450.134 where: short stacking energy: -215.511 Base-Backbone interact. energy: -1.897 local terms energy: -222.417469 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -53.392 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -691.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.294561 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -219.782 Base-Backbone interact. energy: -1.105 local terms energy: -238.449922 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -64.853 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: 22 Temperature: 1.000000 Total energy: -529.259078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279899 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -162.577 Base-Backbone interact. energy: -1.519 local terms energy: -173.103130 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -586.218835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360421 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.724 local terms energy: -210.725031 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -507.033109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526038 (E_RNA) where: Base-Base interactions energy: -317.791 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.283 local terms energy: -189.452308 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -43.127 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: 22 Temperature: 1.150000 Total energy: -434.268274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.268274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.697536 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.809 local terms energy: -165.393142 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 1.429 (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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -409.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254685 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.439 local terms energy: -166.054951 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -407.065183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.065183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.678997 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.705 local terms energy: -165.545515 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -27.171 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -375.448329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.448329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494086 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -104.524 Base-Backbone interact. energy: -1.012 local terms energy: -135.255943 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -19.410 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -365.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332159 (E_RNA) where: Base-Base interactions energy: -232.556 where: short stacking energy: -112.325 Base-Backbone interact. energy: -1.464 local terms energy: -132.312429 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -682.780113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.780113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.180570 (E_RNA) where: Base-Base interactions energy: -450.423 where: short stacking energy: -224.365 Base-Backbone interact. energy: -2.003 local terms energy: -230.754643 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -66.293 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -668.612871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.612871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.794948 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -216.570 Base-Backbone interact. energy: -1.587 local terms energy: -238.961424 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -65.580 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -581.406396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632470 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -174.174 Base-Backbone interact. energy: -1.676 local terms energy: -205.495530 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -45.295 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -598.806927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949230 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.762 local terms energy: -195.335239 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -495.876491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.876491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.332100 (E_RNA) where: Base-Base interactions energy: -307.862 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.082 local terms energy: -188.388029 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -43.838 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -425.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738842 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -137.180 Base-Backbone interact. energy: 0.980 local terms energy: -165.551472 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 3.336 (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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -443.873894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.388222 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.773 local terms energy: -164.845448 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -33.306 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -374.963789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963789 (E_RNA) where: Base-Base interactions energy: -233.138 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.038 local terms energy: -141.787432 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -372.226249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290416 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -105.602 Base-Backbone interact. energy: -1.569 local terms energy: -148.448050 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -383.895699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.989514 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.668 local terms energy: -147.796217 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -26.030 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: 24 Temperature: 0.900000 Total energy: -685.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.705040 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -213.319 Base-Backbone interact. energy: -0.203 local terms energy: -243.097798 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -652.309747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.309747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.026658 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -215.459 Base-Backbone interact. energy: -0.223 local terms energy: -221.723694 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.717 (S_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: 24 Temperature: 1.000000 Total energy: -629.661381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.661381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.915651 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -188.136 Base-Backbone interact. energy: -1.103 local terms energy: -221.407124 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -51.184 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -554.876447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.876447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073416 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.920 local terms energy: -197.271810 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -39.419 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -518.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875096 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.524 local terms energy: -185.327585 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.466 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -416.368826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.368826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.105398 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -121.803 Base-Backbone interact. energy: -1.832 local terms energy: -147.137493 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 4.737 (S_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: 24 Temperature: 1.200000 Total energy: -443.085306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.186588 (E_RNA) where: Base-Base interactions energy: -277.911 where: short stacking energy: -131.168 Base-Backbone interact. energy: 0.308 local terms energy: -165.584282 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -378.131927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.131927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.684271 (E_RNA) where: Base-Base interactions energy: -229.840 where: short stacking energy: -109.577 Base-Backbone interact. energy: 1.076 local terms energy: -149.920074 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -383.632103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000198 (E_RNA) where: Base-Base interactions energy: -229.425 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.770 local terms energy: -153.805478 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -28.149 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -371.253028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.835066 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.767 local terms energy: -144.007660 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -27.848 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -665.303661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.303661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.482965 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -201.299 Base-Backbone interact. energy: -1.047 local terms energy: -226.819925 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -60.050 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: 25 Temperature: 0.950000 Total energy: -670.388534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.473225 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -218.019 Base-Backbone interact. energy: -0.537 local terms energy: -230.462611 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -65.220 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: 25 Temperature: 1.000000 Total energy: -625.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.034300 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.366 local terms energy: -207.195486 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -53.187 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -540.419640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495772 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.210 local terms energy: -184.164530 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -40.131 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -531.385324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737563 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -162.772 Base-Backbone interact. energy: -2.003 local terms energy: -190.600856 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -43.626 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -411.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.740687 (E_RNA) where: Base-Base interactions energy: -239.662 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.028 local terms energy: -172.050806 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -425.377049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.377049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410855 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.465 local terms energy: -165.534955 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 2.034 (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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -379.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.786549 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -115.163 Base-Backbone interact. energy: 1.213 local terms energy: -142.860916 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -18.380 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: 25 Temperature: 1.300000 Total energy: -414.338851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818270 (E_RNA) where: Base-Base interactions energy: -281.906 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.994 local terms energy: -131.917692 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -18.932 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -369.040721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.040721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237363 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.156 local terms energy: -136.300517 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -21.763 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: 26 Temperature: 0.900000 Total energy: -670.396812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.396812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.791446 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -240.671 Base-Backbone interact. energy: -0.343 local terms energy: -235.232682 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -65.740 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -671.727407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.727407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.408422 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -210.612 Base-Backbone interact. energy: -1.063 local terms energy: -232.875933 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 0.681 (S_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: 26 Temperature: 1.000000 Total energy: -585.021314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505674 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -184.310 Base-Backbone interact. energy: 2.326 local terms energy: -220.657486 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -54.534 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -593.304658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857692 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -192.828 Base-Backbone interact. energy: -0.639 local terms energy: -206.092496 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -54.521 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -515.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.236497 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -160.738 Base-Backbone interact. energy: -1.023 local terms energy: -198.665123 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -472.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142504 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.759 local terms energy: -188.457127 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -425.011570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.011570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.089254 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -120.235 Base-Backbone interact. energy: -1.781 local terms energy: -154.804874 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 5.078 (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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -383.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.619498 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.029 local terms energy: -150.107049 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -13.005 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -355.555272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.555272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.780322 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.139 local terms energy: -137.521147 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -352.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644295 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -99.046 Base-Backbone interact. energy: -1.388 local terms energy: -129.140440 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. 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: -678.995858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.995858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.458845 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -225.039 Base-Backbone interact. energy: -1.047 local terms energy: -239.347268 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -66.598 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -679.678450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.678450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.434096 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -218.133 Base-Backbone interact. energy: 1.543 local terms energy: -238.221836 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -66.267 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -583.274763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969067 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.055 local terms energy: -204.215354 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -58.708 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -588.828216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.828216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255050 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -191.428 Base-Backbone interact. energy: -1.255 local terms energy: -213.298701 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -54.154 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -522.750035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.750035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387422 (E_RNA) where: Base-Base interactions energy: -330.238 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.156 local terms energy: -192.993774 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -50.550 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -453.318054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.698069 (E_RNA) where: Base-Base interactions energy: -270.457 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.081 local terms energy: -183.321573 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -30.110 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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -422.799329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.359978 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.728 local terms energy: -159.245588 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -399.477644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.477644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.994770 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.329 local terms energy: -150.755831 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -373.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.229859 (E_RNA) where: Base-Base interactions energy: -229.759 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.278 local terms energy: -143.192777 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -17.709 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -357.582612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.582612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.304567 (E_RNA) where: Base-Base interactions energy: -209.599 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.352 local terms energy: -148.353294 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -14.910 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -686.738269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.738269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.993288 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -218.361 Base-Backbone interact. energy: -0.565 local terms energy: -240.133371 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -72.785 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: 28 Temperature: 0.950000 Total energy: -638.204188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.204188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.482779 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -202.658 Base-Backbone interact. energy: -1.764 local terms energy: -231.726645 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -62.124 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -617.179558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.179558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.235128 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -215.329 Base-Backbone interact. energy: -0.697 local terms energy: -212.117166 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -541.693976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702761 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.388 local terms energy: -206.275893 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -531.899465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299279 (E_RNA) where: Base-Base interactions energy: -351.325 where: short stacking energy: -161.145 Base-Backbone interact. energy: -1.328 local terms energy: -179.646844 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -40.629 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -458.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624158 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -130.136 Base-Backbone interact. energy: -1.409 local terms energy: -169.216444 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -28.158 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -423.434404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.434404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.383410 (E_RNA) where: Base-Base interactions energy: -274.804 where: short stacking energy: -129.374 Base-Backbone interact. energy: -1.891 local terms energy: -151.689079 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 4.949 (S_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: 28 Temperature: 1.250000 Total energy: -444.397137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.397137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.573350 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -136.895 Base-Backbone interact. energy: 1.399 local terms energy: -178.188117 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -372.320248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605161 (E_RNA) where: Base-Base interactions energy: -232.115 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.754 local terms energy: -139.737035 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -344.091672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.091672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484172 (E_RNA) where: Base-Base interactions energy: -197.459 where: short stacking energy: -95.225 Base-Backbone interact. energy: -1.524 local terms energy: -146.501632 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -679.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.414328 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -224.917 Base-Backbone interact. energy: -1.303 local terms energy: -235.811564 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -651.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.283080 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -216.596 Base-Backbone interact. energy: -0.635 local terms energy: -230.070187 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -62.273 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -639.144779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.144779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.572287 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -202.398 Base-Backbone interact. energy: 0.234 local terms energy: -220.010353 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -61.712 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -561.390558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426145 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.026 local terms energy: -195.469561 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -51.565 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -524.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883792 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.341 local terms energy: -187.963480 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.787 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -446.321305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.321305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993534 (E_RNA) where: Base-Base interactions energy: -289.173 where: short stacking energy: -131.623 Base-Backbone interact. energy: -0.602 local terms energy: -161.219012 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 4.672 (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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -416.227851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.376401 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.721 local terms energy: -157.376870 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -431.012276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.730165 (E_RNA) where: Base-Base interactions energy: -272.909 where: short stacking energy: -122.483 Base-Backbone interact. energy: -1.027 local terms energy: -157.794659 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -21.227 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -377.408680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.408680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543168 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.811 local terms energy: -155.912322 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -371.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062841 (E_RNA) where: Base-Base interactions energy: -216.794 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.939 local terms energy: -154.330094 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -23.373 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -653.206116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.331508 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -226.041 Base-Backbone interact. energy: -0.506 local terms energy: -218.284270 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -60.655 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -649.177107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.177107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.750894 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -208.298 Base-Backbone interact. energy: -0.750 local terms energy: -236.134944 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -62.955 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -642.611198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803128 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -217.741 Base-Backbone interact. energy: -0.185 local terms energy: -231.181929 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -68.317 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -577.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649723 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -185.877 Base-Backbone interact. energy: -0.594 local terms energy: -204.049607 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -574.821600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287611 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -180.991 Base-Backbone interact. energy: -0.166 local terms energy: -208.198640 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -56.876 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: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -419.683993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.683993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.315384 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -117.396 Base-Backbone interact. energy: -1.608 local terms energy: -158.660630 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -468.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.335520 (E_RNA) where: Base-Base interactions energy: -303.385 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.773 local terms energy: -164.177772 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -413.614597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.899168 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -119.046 Base-Backbone interact. energy: 2.171 local terms energy: -151.096533 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -20.700 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -374.496621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.496621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.645500 (E_RNA) where: Base-Base interactions energy: -216.135 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.752 local terms energy: -157.757958 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -25.930 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -352.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.970283 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -110.886 Base-Backbone interact. energy: -1.868 local terms energy: -121.831002 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -674.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.970540 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -218.656 Base-Backbone interact. energy: -0.731 local terms energy: -243.388570 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -59.559 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -679.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.977987 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -226.785 Base-Backbone interact. energy: -0.553 local terms energy: -239.743462 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -653.029809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.029809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.763894 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -218.661 Base-Backbone interact. energy: -0.761 local terms energy: -225.943859 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -65.594 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -603.558662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957982 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -183.643 Base-Backbone interact. energy: -0.296 local terms energy: -211.940884 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308003 (E_RNA) where: Base-Base interactions energy: -336.121 where: short stacking energy: -171.924 Base-Backbone interact. energy: -1.858 local terms energy: -181.328933 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -469.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086578 (E_RNA) where: Base-Base interactions energy: -298.193 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.368 local terms energy: -171.525905 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -30.493 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -391.699829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.362530 (E_RNA) where: Base-Base interactions energy: -233.937 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.665 local terms energy: -162.760351 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -425.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487478 (E_RNA) where: Base-Base interactions energy: -272.270 where: short stacking energy: -130.190 Base-Backbone interact. energy: -1.345 local terms energy: -151.873020 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -339.227915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.227915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515377 (E_RNA) where: Base-Base interactions energy: -200.993 where: short stacking energy: -80.520 Base-Backbone interact. energy: -1.632 local terms energy: -136.890333 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -6.109 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -345.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376348 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -96.142 Base-Backbone interact. energy: 1.271 local terms energy: -144.156903 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -676.870301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.870301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.375227 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -222.096 Base-Backbone interact. energy: -0.731 local terms energy: -230.433233 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -64.003 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -650.134016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.134016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.569148 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -212.242 Base-Backbone interact. energy: -0.932 local terms energy: -226.629123 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -58.389 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -633.761114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.761114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.038618 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -211.617 Base-Backbone interact. energy: -1.488 local terms energy: -206.780612 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -580.880898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096391 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.587 local terms energy: -203.649872 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -492.364768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511460 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.316 local terms energy: -171.012840 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -34.195 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -507.041208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443909 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -141.114 Base-Backbone interact. energy: -1.265 local terms energy: -170.246906 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.244 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -395.606618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.633842 (E_RNA) where: Base-Base interactions energy: -238.579 where: short stacking energy: -108.794 Base-Backbone interact. energy: -1.778 local terms energy: -155.277000 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -15.544 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -375.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429720 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.282 local terms energy: -162.188169 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 3.188 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -385.579024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.579024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162261 (E_RNA) where: Base-Base interactions energy: -242.098 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.003 local terms energy: -144.060921 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -21.534 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -349.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.950458 (E_RNA) where: Base-Base interactions energy: -216.311 where: short stacking energy: -113.369 Base-Backbone interact. energy: 5.561 local terms energy: -139.200947 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -18.801 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -681.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.658658 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -225.984 Base-Backbone interact. energy: -0.641 local terms energy: -243.754803 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -68.092 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -657.784102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.784102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.797513 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -223.396 Base-Backbone interact. energy: -1.372 local terms energy: -239.209280 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -623.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.108370 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -196.020 Base-Backbone interact. energy: -0.770 local terms energy: -210.724519 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -59.244 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -566.536052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765838 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -157.104 Base-Backbone interact. energy: 1.795 local terms energy: -185.600427 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -47.053 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -571.826720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049102 (E_RNA) where: Base-Base interactions energy: -370.850 where: short stacking energy: -183.939 Base-Backbone interact. energy: -1.985 local terms energy: -199.214346 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -510.967309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466932 (E_RNA) where: Base-Base interactions energy: -328.648 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.762 local terms energy: -182.056795 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -41.242 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -393.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.814031 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.605 local terms energy: -156.076116 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -16.786 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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -362.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533152 (E_RNA) where: Base-Base interactions energy: -220.039 where: short stacking energy: -107.232 Base-Backbone interact. energy: -1.047 local terms energy: -142.446676 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 1.304 (S_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: -353.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.232935 (E_RNA) where: Base-Base interactions energy: -233.171 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.848 local terms energy: -124.214002 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 5.118 (S_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: 33 Temperature: 1.350000 Total energy: -368.079706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.192815 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.609 local terms energy: -136.511685 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -681.857397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.857397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.976148 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -230.272 Base-Backbone interact. energy: -0.602 local terms energy: -239.583438 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -68.248 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -623.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.505108 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -212.305 Base-Backbone interact. energy: -1.998 local terms energy: -214.007147 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -62.708 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -629.437676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.437676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437676 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -207.632 Base-Backbone interact. energy: -0.228 local terms energy: -225.730100 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -589.916968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943425 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.511 local terms energy: -199.394584 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -565.982536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938484 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -163.882 Base-Backbone interact. energy: -3.299 local terms energy: -194.838122 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.956 (S_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: 34 Temperature: 1.150000 Total energy: -504.768649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.768649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.247714 (E_RNA) where: Base-Base interactions energy: -324.857 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.172 local terms energy: -180.218368 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -42.180 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -400.520973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.520973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.536513 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -119.009 Base-Backbone interact. energy: 0.285 local terms energy: -165.061010 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -411.034327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.087935 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -119.364 Base-Backbone interact. energy: -1.067 local terms energy: -159.660773 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -23.224 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -366.568159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.568159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.742313 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -125.608 Base-Backbone interact. energy: -1.213 local terms energy: -137.424163 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -27.174 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -327.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.027178 (E_RNA) where: Base-Base interactions energy: -190.055 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.079 local terms energy: -139.892660 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 2.288 (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: 35 Temperature: 0.900000 Total energy: -683.773462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.773462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.342845 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -224.828 Base-Backbone interact. energy: -0.357 local terms energy: -238.111899 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -69.638 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -604.307451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373166 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -202.501 Base-Backbone interact. energy: -0.826 local terms energy: -214.490754 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -616.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.125406 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -206.049 Base-Backbone interact. energy: -0.900 local terms energy: -216.954656 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -598.408570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851158 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -191.022 Base-Backbone interact. energy: 1.513 local terms energy: -215.650221 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -54.296 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -569.357989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366485 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.479 local terms energy: -199.351574 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -479.374692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.374692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.374692 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -147.708 Base-Backbone interact. energy: 2.926 local terms energy: -163.961134 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -417.349586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.349586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546974 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.766 local terms energy: -167.077120 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -381.811450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.811450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556757 (E_RNA) where: Base-Base interactions energy: -230.256 where: short stacking energy: -101.358 Base-Backbone interact. energy: 0.038 local terms energy: -152.339412 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -16.023 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -400.722417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795306 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.301 local terms energy: -159.935485 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -27.811 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -345.716596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.734989 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -89.421 Base-Backbone interact. energy: 0.988 local terms energy: -137.518116 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -685.462138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.941319 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -217.349 Base-Backbone interact. energy: -2.297 local terms energy: -235.545715 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -68.901 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -618.273283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.273283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.551659 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -198.344 Base-Backbone interact. energy: -1.124 local terms energy: -219.398144 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346042 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -188.103 Base-Backbone interact. energy: -0.953 local terms energy: -213.318218 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -605.998389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322679 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -192.477 Base-Backbone interact. energy: -1.047 local terms energy: -220.615662 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -567.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442129 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -173.179 Base-Backbone interact. energy: -1.357 local terms energy: -209.538356 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -508.666295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.666295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424178 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.811 local terms energy: -181.406207 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -416.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.481718 (E_RNA) where: Base-Base interactions energy: -267.248 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.701 local terms energy: -150.934793 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -26.537 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -419.963949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.963949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.200194 (E_RNA) where: Base-Base interactions energy: -273.695 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.314 local terms energy: -146.191246 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -21.473 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -386.643565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.643565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.820605 (E_RNA) where: Base-Base interactions energy: -231.763 where: short stacking energy: -101.425 Base-Backbone interact. energy: 0.391 local terms energy: -155.448666 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.051161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.542482 (E_RNA) where: Base-Base interactions energy: -213.654 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.297 local terms energy: -133.591191 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -11.666 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: 37 Temperature: 0.900000 Total energy: -697.459010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.459010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.933032 (E_RNA) where: Base-Base interactions energy: -454.989 where: short stacking energy: -219.995 Base-Backbone interact. energy: -0.421 local terms energy: -242.522932 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -638.035405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.035405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.117082 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.931 local terms energy: -213.719877 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -53.452 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -599.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574489 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.732 local terms energy: -214.410381 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -50.884 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -598.491427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544725 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -193.021 Base-Backbone interact. energy: -0.105 local terms energy: -212.606162 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -55.110 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -569.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030652 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -184.008 Base-Backbone interact. energy: 2.117 local terms energy: -206.829653 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -507.294606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493878 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.517 local terms energy: -198.219987 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -403.312546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.312546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.524282 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.034 local terms energy: -154.738085 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -16.922 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -377.709162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.709162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320242 (E_RNA) where: Base-Base interactions energy: -258.798 where: short stacking energy: -100.726 Base-Backbone interact. energy: -1.137 local terms energy: -118.385770 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -21.728 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -369.212531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.349253 (E_RNA) where: Base-Base interactions energy: -208.736 where: short stacking energy: -106.870 Base-Backbone interact. energy: 0.135 local terms energy: -160.748464 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -340.277362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.277362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.500780 (E_RNA) where: Base-Base interactions energy: -190.496 where: short stacking energy: -88.717 Base-Backbone interact. energy: 1.891 local terms energy: -151.895674 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -14.928 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -670.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.542076 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -222.339 Base-Backbone interact. energy: -1.441 local terms energy: -220.915595 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -56.322 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -674.597491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.069703 (E_RNA) where: Base-Base interactions energy: -451.939 where: short stacking energy: -211.602 Base-Backbone interact. energy: -0.156 local terms energy: -222.974584 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -66.779 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -631.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.940679 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -192.035 Base-Backbone interact. energy: -1.132 local terms energy: -217.049282 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -56.792 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -598.326384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745547 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -193.934 Base-Backbone interact. energy: -0.654 local terms energy: -206.477642 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -54.937 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -590.017692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185044 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -184.594 Base-Backbone interact. energy: -1.437 local terms energy: -207.284370 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -478.212466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606118 (E_RNA) where: Base-Base interactions energy: -295.374 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.463 local terms energy: -182.769237 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -390.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406037 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.054 local terms energy: -179.955259 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -17.343 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -409.207532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.207532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294192 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -125.875 Base-Backbone interact. energy: 1.610 local terms energy: -161.578657 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -364.742430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.742430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.344642 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.311 local terms energy: -149.159695 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -315.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.920420 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -93.105 Base-Backbone interact. energy: -1.502 local terms energy: -130.181451 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 9.372 (S_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: 39 Temperature: 0.900000 Total energy: -677.623749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.623749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.796764 (E_RNA) where: Base-Base interactions energy: -461.783 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.424 local terms energy: -215.589733 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -53.194 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -681.320655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.552840 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -223.670 Base-Backbone interact. energy: -0.781 local terms energy: -245.004470 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -73.210 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -641.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.600707 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -199.462 Base-Backbone interact. energy: -0.955 local terms energy: -233.969618 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -64.348 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -584.825504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922415 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.736 local terms energy: -208.941587 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.671 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -588.318380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628988 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -177.200 Base-Backbone interact. energy: -2.589 local terms energy: -205.173128 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -58.936 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -471.234893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412422 (E_RNA) where: Base-Base interactions energy: -303.229 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.405 local terms energy: -167.779014 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -444.054130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.054130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.255623 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -140.662 Base-Backbone interact. energy: 2.212 local terms energy: -171.781151 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -27.292 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -409.724177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.724177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777038 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -131.447 Base-Backbone interact. energy: -1.284 local terms energy: -146.643602 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -368.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986638 (E_RNA) where: Base-Base interactions energy: -219.566 where: short stacking energy: -101.499 Base-Backbone interact. energy: -1.387 local terms energy: -149.033488 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -340.741720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.741720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.611609 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -94.123 Base-Backbone interact. energy: 0.812 local terms energy: -137.017884 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -672.508921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.508921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.379161 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -218.781 Base-Backbone interact. energy: -0.345 local terms energy: -232.706521 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -68.526 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -662.801106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.980227 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -207.307 Base-Backbone interact. energy: -0.047 local terms energy: -210.511764 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -60.038 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -642.157295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.157295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.269947 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.169 local terms energy: -234.206120 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -611.145853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.904121 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -189.396 Base-Backbone interact. energy: -0.743 local terms energy: -213.151321 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -578.984326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171409 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.404 local terms energy: -210.734170 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -50.685 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -501.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134234 (E_RNA) where: Base-Base interactions energy: -331.029 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.382 local terms energy: -170.723234 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -43.586 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -421.226911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.328996 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -126.767 Base-Backbone interact. energy: -1.257 local terms energy: -169.990616 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -30.019 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -392.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.018726 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.559 local terms energy: -131.158641 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -16.759 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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -363.133255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.133255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630315 (E_RNA) where: Base-Base interactions energy: -206.404 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.782 local terms energy: -156.444606 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -18.401 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -339.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.423768 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -107.819 Base-Backbone interact. energy: 0.449 local terms energy: -142.906323 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -674.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.952422 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -223.511 Base-Backbone interact. energy: -0.456 local terms energy: -234.738046 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -655.640016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.640016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.911785 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -209.997 Base-Backbone interact. energy: 0.624 local terms energy: -224.928164 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -62.111 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -616.274850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.494004 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -204.652 Base-Backbone interact. energy: -0.191 local terms energy: -213.991323 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -596.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774554 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.784 local terms energy: -206.111358 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.898 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -595.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654060 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -188.187 Base-Backbone interact. energy: -0.293 local terms energy: -210.501414 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -53.188 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -477.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023694 (E_RNA) where: Base-Base interactions energy: -299.788 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.744 local terms energy: -177.491873 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -432.967445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.967445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.466560 (E_RNA) where: Base-Base interactions energy: -275.726 where: short stacking energy: -144.401 Base-Backbone interact. energy: 3.106 local terms energy: -160.846620 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -32.480 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -384.383975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.383975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585516 (E_RNA) where: Base-Base interactions energy: -240.152 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.066 local terms energy: -144.367709 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -370.709570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755966 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.068 local terms energy: -127.462185 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -10.416 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -320.747414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987788 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -95.212 Base-Backbone interact. energy: 0.591 local terms energy: -129.437405 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 1.240 (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: 42 Temperature: 0.900000 Total energy: -674.186188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.186188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.726410 (E_RNA) where: Base-Base interactions energy: -456.484 where: short stacking energy: -215.596 Base-Backbone interact. energy: -2.485 local terms energy: -215.757572 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -60.435 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -649.922208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.922208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.162090 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -212.823 Base-Backbone interact. energy: 0.117 local terms energy: -207.972306 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -60.294 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -624.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.630366 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -207.305 Base-Backbone interact. energy: -0.211 local terms energy: -228.548001 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -60.892 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -578.134580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401803 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -183.055 Base-Backbone interact. energy: -1.791 local terms energy: -199.235161 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -47.203 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -584.224331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248219 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -185.040 Base-Backbone interact. energy: -0.036 local terms energy: -208.858771 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -58.843 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -464.446549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.592453 (E_RNA) where: Base-Base interactions energy: -284.446 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.526 local terms energy: -179.620808 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -395.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.053819 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -118.742 Base-Backbone interact. energy: -1.458 local terms energy: -154.093195 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -20.491 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -438.821213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887873 (E_RNA) where: Base-Base interactions energy: -285.773 where: short stacking energy: -122.123 Base-Backbone interact. energy: 1.039 local terms energy: -154.153577 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -23.866 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -379.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.004483 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -110.647 Base-Backbone interact. energy: -1.013 local terms energy: -148.890854 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -330.757301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.405679 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -100.593 Base-Backbone interact. energy: -2.230 local terms energy: -135.122565 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 2.648 (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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -696.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.271073 (E_RNA) where: Base-Base interactions energy: -455.168 where: short stacking energy: -231.752 Base-Backbone interact. energy: -1.877 local terms energy: -239.225382 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -648.398025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.398025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.792554 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -192.998 Base-Backbone interact. energy: -2.035 local terms energy: -218.058913 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -58.506 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -615.789056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789056 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -206.801 Base-Backbone interact. energy: -0.741 local terms energy: -217.578020 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -590.912585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961236 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.387 local terms energy: -208.117248 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -48.784 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -550.563919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697017 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -170.874 Base-Backbone interact. energy: -1.664 local terms energy: -194.737636 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -405.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.264466 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.074 local terms energy: -166.099234 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -446.917003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.917003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919241 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -140.263 Base-Backbone interact. energy: 0.787 local terms energy: -164.755577 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -452.028330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.028330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.740819 (E_RNA) where: Base-Base interactions energy: -268.372 where: short stacking energy: -131.943 Base-Backbone interact. energy: 1.220 local terms energy: -185.588881 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -377.877642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.877642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183699 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -106.399 Base-Backbone interact. energy: 0.643 local terms energy: -139.827749 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -19.951 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -306.380369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.380369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455490 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -84.357 Base-Backbone interact. energy: 0.201 local terms energy: -128.488885 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -690.009548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.009548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.121408 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -218.367 Base-Backbone interact. energy: -0.032 local terms energy: -241.187408 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -640.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.877373 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -207.030 Base-Backbone interact. energy: -0.307 local terms energy: -221.553324 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -613.321761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692144 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.536 local terms energy: -218.828547 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -57.117 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -605.152785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165207 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -189.605 Base-Backbone interact. energy: -0.472 local terms energy: -212.397716 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -562.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555820 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.499 local terms energy: -203.519358 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -419.064346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.311724 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.390 local terms energy: -163.475085 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 2.247 (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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -473.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942079 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.759 local terms energy: -169.766086 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.379 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.656487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.656487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.284713 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -116.603 Base-Backbone interact. energy: -1.066 local terms energy: -150.743931 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -18.912 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -381.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327772 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -120.871 Base-Backbone interact. energy: 0.607 local terms energy: -144.065340 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -19.828 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: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -343.422275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212025 (E_RNA) where: Base-Base interactions energy: -207.127 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.839 local terms energy: -136.245442 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.790 (S_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: 45 Temperature: 0.900000 Total energy: -681.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.612858 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.974 local terms energy: -245.944066 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -70.445 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -631.982457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.982457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.040177 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -207.238 Base-Backbone interact. energy: -1.322 local terms energy: -220.392968 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -57.214 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -631.535543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.535543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.167770 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -206.812 Base-Backbone interact. energy: -0.237 local terms energy: -210.086170 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -54.401 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -582.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870897 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -185.157 Base-Backbone interact. energy: -0.409 local terms energy: -203.847179 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -46.586 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -566.373680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719064 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -175.965 Base-Backbone interact. energy: 1.559 local terms energy: -195.854228 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -45.194 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -433.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.180489 (E_RNA) where: Base-Base interactions energy: -269.103 where: short stacking energy: -144.623 Base-Backbone interact. energy: -1.536 local terms energy: -163.541814 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -25.063 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -462.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.997214 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.496 local terms energy: -178.432963 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -377.339944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.390426 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.331 local terms energy: -148.059913 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -18.393 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -380.595505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.595505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681607 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -110.724 Base-Backbone interact. energy: -2.384 local terms energy: -155.614085 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -23.984 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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -371.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.805290 (E_RNA) where: Base-Base interactions energy: -211.397 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.808 local terms energy: -159.600492 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -26.571 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: 46 Temperature: 0.900000 Total energy: -659.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.461722 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -219.964 Base-Backbone interact. energy: -0.431 local terms energy: -227.808911 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -632.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.988063 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -190.545 Base-Backbone interact. energy: -2.834 local terms energy: -227.580774 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -52.908 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -622.816058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.816058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.829555 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.907 local terms energy: -199.517755 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -563.948121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228732 (E_RNA) where: Base-Base interactions energy: -363.546 where: short stacking energy: -182.749 Base-Backbone interact. energy: -1.275 local terms energy: -199.407435 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -49.544 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -573.078088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.414508 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -179.267 Base-Backbone interact. energy: 1.876 local terms energy: -205.300941 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -54.786 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -419.104784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441980 (E_RNA) where: Base-Base interactions energy: -257.318 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.104 local terms energy: -162.019164 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.229 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -456.368188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.616566 (E_RNA) where: Base-Base interactions energy: -282.428 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.599 local terms energy: -173.588897 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -31.433 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -360.856973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.114518 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.229 local terms energy: -152.908496 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -13.075 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -382.534889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641883 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.118 local terms energy: -153.642741 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -21.283 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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -351.386280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.386280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516031 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -112.454 Base-Backbone interact. energy: -1.666 local terms energy: -137.229413 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -14.307 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: 47 Temperature: 0.900000 Total energy: -671.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.755152 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -220.787 Base-Backbone interact. energy: -0.248 local terms energy: -232.882348 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -69.156 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -669.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.373888 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -210.068 Base-Backbone interact. energy: -1.111 local terms energy: -230.509041 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -636.902212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.069269 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -207.412 Base-Backbone interact. energy: -0.201 local terms energy: -205.429998 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -58.070 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -577.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785267 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.333 local terms energy: -205.293949 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -574.796793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950337 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.569 local terms energy: -185.909443 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -435.424579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.424579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.470515 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -126.952 Base-Backbone interact. energy: -1.990 local terms energy: -175.958180 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -455.599489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.599489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.949690 (E_RNA) where: Base-Base interactions energy: -298.910 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.991 local terms energy: -156.048893 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.535 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: 47 Temperature: 1.250000 Total energy: -381.755177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.755177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.234369 (E_RNA) where: Base-Base interactions energy: -220.756 where: short stacking energy: -112.085 Base-Backbone interact. energy: -1.300 local terms energy: -160.178106 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -29.043 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -372.038527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411793 (E_RNA) where: Base-Base interactions energy: -237.420 where: short stacking energy: -125.610 Base-Backbone interact. energy: -1.660 local terms energy: -133.331531 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -26.009 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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -337.528673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.837892 (E_RNA) where: Base-Base interactions energy: -198.349 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.530 local terms energy: -138.958933 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -13.850 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -675.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.827382 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -226.604 Base-Backbone interact. energy: -0.365 local terms energy: -242.252104 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -638.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.761117 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -197.877 Base-Backbone interact. energy: -0.750 local terms energy: -214.645736 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -57.789 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -642.495991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.495991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.658991 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -179.475 Base-Backbone interact. energy: -2.649 local terms energy: -222.950902 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -582.879021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762856 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.150 local terms energy: -225.603603 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -52.789 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -528.259882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553381 (E_RNA) where: Base-Base interactions energy: -331.850 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.741 local terms energy: -195.963255 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -487.378479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752395 (E_RNA) where: Base-Base interactions energy: -291.890 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.736 local terms energy: -195.126604 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -40.872 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -443.584234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685994 (E_RNA) where: Base-Base interactions energy: -280.632 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.195 local terms energy: -162.858946 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -27.933 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -385.548412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.548412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.805452 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -100.321 Base-Backbone interact. energy: 0.252 local terms energy: -156.970822 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -17.132 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -374.216454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.298739 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.755 local terms energy: -143.557341 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -20.619 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -374.315762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.315762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397984 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -98.621 Base-Backbone interact. energy: -1.913 local terms energy: -154.596990 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -673.211022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.211022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763908 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -220.021 Base-Backbone interact. energy: -0.372 local terms energy: -232.359385 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -65.522 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -640.111583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.111583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.145319 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -193.105 Base-Backbone interact. energy: -1.512 local terms energy: -221.473131 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -52.540 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -641.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.317118 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -206.605 Base-Backbone interact. energy: -0.969 local terms energy: -226.884598 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -59.771 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -538.685737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.685737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.001959 (E_RNA) where: Base-Base interactions energy: -336.430 where: short stacking energy: -163.389 Base-Backbone interact. energy: -2.002 local terms energy: -200.570556 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -583.161199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281099 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -193.944 Base-Backbone interact. energy: -0.217 local terms energy: -211.708124 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -467.952486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.952486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360577 (E_RNA) where: Base-Base interactions energy: -300.312 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.844 local terms energy: -167.204171 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -420.246286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.466451 (E_RNA) where: Base-Base interactions energy: -262.817 where: short stacking energy: -127.981 Base-Backbone interact. energy: 0.155 local terms energy: -157.804307 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -19.279 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: 49 Temperature: 1.250000 Total energy: -402.037752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.037752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.162029 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -107.734 Base-Backbone interact. energy: 1.040 local terms energy: -170.656805 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -353.328407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.428099 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.435 local terms energy: -152.099036 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -15.719 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -365.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934641 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -102.448 Base-Backbone interact. energy: 1.721 local terms energy: -141.536951 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -16.676 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -658.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.378463 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -210.370 Base-Backbone interact. energy: -1.400 local terms energy: -212.513234 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -649.314141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.314141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.534928 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -206.538 Base-Backbone interact. energy: -0.266 local terms energy: -220.120320 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -630.379460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.379460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.912888 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -188.025 Base-Backbone interact. energy: -2.735 local terms energy: -217.342308 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -53.958 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.657117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985315 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -177.868 Base-Backbone interact. energy: -1.244 local terms energy: -200.465709 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -41.930 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -580.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824929 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -184.331 Base-Backbone interact. energy: 1.012 local terms energy: -191.654134 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.152 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -508.442497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023772 (E_RNA) where: Base-Base interactions energy: -329.126 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.364 local terms energy: -179.533851 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -445.269169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.379967 (E_RNA) where: Base-Base interactions energy: -283.060 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.579 local terms energy: -161.740941 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -382.716956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.716956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.689052 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -106.282 Base-Backbone interact. energy: -1.204 local terms energy: -159.506819 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.972 (S_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: 50 Temperature: 1.300000 Total energy: -361.760894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.760894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482750 (E_RNA) where: Base-Base interactions energy: -218.660 where: short stacking energy: -96.091 Base-Backbone interact. energy: 2.296 local terms energy: -146.118752 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -20.290 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: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -329.850187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.850187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040923 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.871 local terms energy: -124.487107 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -9.226 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -661.099688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.099688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.127629 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -209.386 Base-Backbone interact. energy: -1.196 local terms energy: -214.437184 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -661.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294193 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -204.511 Base-Backbone interact. energy: -0.720 local terms energy: -229.659565 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -62.232 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -628.480807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.480807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.027902 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -203.517 Base-Backbone interact. energy: -1.439 local terms energy: -208.501611 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -59.917 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -586.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337120 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -186.199 Base-Backbone interact. energy: -1.340 local terms energy: -216.847041 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -552.804941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806161 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.939 local terms energy: -182.061367 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -497.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565691 (E_RNA) where: Base-Base interactions energy: -302.624 where: short stacking energy: -158.029 Base-Backbone interact. energy: -1.345 local terms energy: -193.597307 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -419.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602530 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -123.525 Base-Backbone interact. energy: -1.669 local terms energy: -156.115687 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -413.742713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086277 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.313 local terms energy: -167.384217 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -21.939 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -352.367095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513100 (E_RNA) where: Base-Base interactions energy: -220.621 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.450 local terms energy: -131.441556 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -16.580 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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -356.916369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.212979 (E_RNA) where: Base-Base interactions energy: -207.813 where: short stacking energy: -101.095 Base-Backbone interact. energy: -0.937 local terms energy: -148.463286 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -13.996 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: 52 Temperature: 0.900000 Total energy: -666.065700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.256849 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -225.169 Base-Backbone interact. energy: 0.335 local terms energy: -232.412160 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -63.745 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -654.910421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.910421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.304188 (E_RNA) where: Base-Base interactions energy: -453.338 where: short stacking energy: -224.459 Base-Backbone interact. energy: -1.368 local terms energy: -200.598238 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -57.737 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: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -659.854511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.854511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.933733 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.983 local terms energy: -228.115057 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -580.948052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236241 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -191.204 Base-Backbone interact. energy: -0.521 local terms energy: -204.403546 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -537.650427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991907 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.129 local terms energy: -169.026903 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -32.237 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -490.871975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.871975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392503 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -147.560 Base-Backbone interact. energy: 3.816 local terms energy: -182.518606 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.521 (S_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: 52 Temperature: 1.200000 Total energy: -425.070420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.070420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624405 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -116.704 Base-Backbone interact. energy: 0.399 local terms energy: -170.784309 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -31.909 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -408.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278086 (E_RNA) where: Base-Base interactions energy: -247.737 where: short stacking energy: -119.555 Base-Backbone interact. energy: -1.028 local terms energy: -160.513262 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -24.288 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -343.141130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.141130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455711 (E_RNA) where: Base-Base interactions energy: -196.780 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.652 local terms energy: -146.023370 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -341.833731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.833731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.084853 (E_RNA) where: Base-Base interactions energy: -195.909 where: short stacking energy: -83.212 Base-Backbone interact. energy: 0.010 local terms energy: -146.185276 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -674.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.273819 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -218.202 Base-Backbone interact. energy: 0.362 local terms energy: -226.217448 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -653.400366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.400366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.746490 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -197.582 Base-Backbone interact. energy: 1.470 local terms energy: -225.486424 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -52.633 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -641.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112411 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -197.354 Base-Backbone interact. energy: -2.900 local terms energy: -220.687288 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -55.595 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -585.247348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675020 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.576 local terms energy: -215.318972 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -53.121 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -559.465073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694920 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.624 local terms energy: -180.097569 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -45.265 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: 53 Temperature: 1.150000 Total energy: -470.444390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.444390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855936 (E_RNA) where: Base-Base interactions energy: -295.808 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.750 local terms energy: -174.297459 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.592 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -442.131301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.183559 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.469 local terms energy: -173.001913 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -404.057267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.057267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755022 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -109.360 Base-Backbone interact. energy: -1.602 local terms energy: -156.602771 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -25.273 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -375.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446927 (E_RNA) where: Base-Base interactions energy: -211.783 where: short stacking energy: -109.453 Base-Backbone interact. energy: -1.493 local terms energy: -165.170206 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -343.367753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.367753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.683822 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.191 local terms energy: -139.096540 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -9.363 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -673.067668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.067668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.067668 (E_RNA) where: Base-Base interactions energy: -454.455 where: short stacking energy: -206.546 Base-Backbone interact. energy: -1.489 local terms energy: -217.123675 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -659.996460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.996460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.097880 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -211.374 Base-Backbone interact. energy: -0.728 local terms energy: -224.031899 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -63.520 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -640.018359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.018359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.158425 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -194.961 Base-Backbone interact. energy: -1.499 local terms energy: -225.549134 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098181 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -181.322 Base-Backbone interact. energy: -0.148 local terms energy: -202.493525 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.710312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016917 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -156.843 Base-Backbone interact. energy: -1.521 local terms energy: -190.124790 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -41.717 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -493.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760593 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -155.815 Base-Backbone interact. energy: -2.649 local terms energy: -183.361724 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -45.668 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -463.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.069609 (E_RNA) where: Base-Base interactions energy: -285.825 where: short stacking energy: -141.588 Base-Backbone interact. energy: 0.195 local terms energy: -178.440425 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -32.935 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -426.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.466837 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.648 local terms energy: -163.955074 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -28.684 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -397.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219205 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.128 local terms energy: -156.545787 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -323.147793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.147793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.649402 (E_RNA) where: Base-Base interactions energy: -202.365 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.704 local terms energy: -120.581118 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -657.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.632844 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -193.381 Base-Backbone interact. energy: -0.127 local terms energy: -220.656720 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -48.246 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -659.083660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.083660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.170984 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -212.394 Base-Backbone interact. energy: 0.016 local terms energy: -224.922088 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -634.393485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.393485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.811984 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -209.424 Base-Backbone interact. energy: -0.012 local terms energy: -218.272259 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -60.884 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -590.641246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712216 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -185.891 Base-Backbone interact. energy: -1.375 local terms energy: -204.408617 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -495.280152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524999 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.265 local terms energy: -181.233761 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -31.560 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -442.913584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.148901 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -148.811 Base-Backbone interact. energy: -1.134 local terms energy: -162.703858 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -33.435 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -462.466886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.466886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813088 (E_RNA) where: Base-Base interactions energy: -290.791 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.813 local terms energy: -171.208910 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -34.835 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -385.292698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.292698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148799 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -112.779 Base-Backbone interact. energy: 0.596 local terms energy: -165.684331 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.856 (S_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: 55 Temperature: 1.300000 Total energy: -408.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927443 (E_RNA) where: Base-Base interactions energy: -256.393 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.986 local terms energy: -151.548579 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -23.362 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -329.797095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666402 (E_RNA) where: Base-Base interactions energy: -197.589 where: short stacking energy: -95.477 Base-Backbone interact. energy: -1.271 local terms energy: -131.806271 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -665.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.044864 (E_RNA) where: Base-Base interactions energy: -456.448 where: short stacking energy: -211.677 Base-Backbone interact. energy: -2.001 local terms energy: -207.595696 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -52.726 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -674.794776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.794776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.973962 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -213.362 Base-Backbone interact. energy: -1.472 local terms energy: -219.966351 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -63.268 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -623.197044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.197044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.369069 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -212.769 Base-Backbone interact. energy: -1.487 local terms energy: -219.728659 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -607.602821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612800 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -187.468 Base-Backbone interact. energy: -3.129 local terms energy: -215.076437 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -495.761420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.223816 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -136.298 Base-Backbone interact. energy: -1.004 local terms energy: -188.942551 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -33.158 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -474.218273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218273 (E_RNA) where: Base-Base interactions energy: -291.674 where: short stacking energy: -138.246 Base-Backbone interact. energy: -1.333 local terms energy: -181.211212 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -461.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.613491 (E_RNA) where: Base-Base interactions energy: -301.021 where: short stacking energy: -127.475 Base-Backbone interact. energy: 0.383 local terms energy: -160.975453 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -36.723 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -406.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.095713 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.148 local terms energy: -168.874421 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -399.646966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802794 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -115.433 Base-Backbone interact. energy: -1.775 local terms energy: -160.573766 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -25.660 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -338.070867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125847 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -81.549 Base-Backbone interact. energy: 3.124 local terms energy: -142.122618 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -671.620719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.620719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.626506 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -205.800 Base-Backbone interact. energy: -2.165 local terms energy: -220.357229 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -660.989016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.989016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.004217 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -192.121 Base-Backbone interact. energy: -0.317 local terms energy: -227.995587 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -52.923 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -638.296652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.296652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.510557 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -207.275 Base-Backbone interact. energy: -0.611 local terms energy: -238.985352 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -68.970 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -612.938260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.938260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188976 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -193.193 Base-Backbone interact. energy: 1.441 local terms energy: -197.202318 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830863 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -160.508 Base-Backbone interact. energy: -1.240 local terms energy: -191.478828 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -485.748968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954819 (E_RNA) where: Base-Base interactions energy: -299.370 where: short stacking energy: -151.315 Base-Backbone interact. energy: -1.024 local terms energy: -185.560357 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -467.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341446 (E_RNA) where: Base-Base interactions energy: -291.470 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.164 local terms energy: -176.707921 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -434.393101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.393101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474430 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -126.155 Base-Backbone interact. energy: -1.731 local terms energy: -168.061871 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -373.358318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.358318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950755 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -108.064 Base-Backbone interact. energy: 0.674 local terms energy: -148.644357 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -12.816 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -335.813702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.813702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.647503 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -89.059 Base-Backbone interact. energy: 0.005 local terms energy: -133.950300 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -11.469 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -679.245639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.245639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.518617 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -220.869 Base-Backbone interact. energy: -1.574 local terms energy: -224.642339 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -61.605 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -634.102477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.102477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.371988 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -196.262 Base-Backbone interact. energy: -0.607 local terms energy: -215.798130 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -55.976 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -638.502719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.502719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.598304 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -200.669 Base-Backbone interact. energy: -1.208 local terms energy: -220.162667 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -57.855 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -608.836820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132391 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -186.268 Base-Backbone interact. energy: -0.149 local terms energy: -201.124777 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -527.861652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.861652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056877 (E_RNA) where: Base-Base interactions energy: -346.383 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.585 local terms energy: -181.089280 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.044 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: 58 Temperature: 1.150000 Total energy: -476.280170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.368483 (E_RNA) where: Base-Base interactions energy: -292.038 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.232 local terms energy: -184.098825 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -40.020 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: 58 Temperature: 1.200000 Total energy: -473.336939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.336939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484699 (E_RNA) where: Base-Base interactions energy: -297.687 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.820 local terms energy: -174.977482 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -383.898475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.898475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.021571 (E_RNA) where: Base-Base interactions energy: -230.668 where: short stacking energy: -100.029 Base-Backbone interact. energy: -1.156 local terms energy: -152.196861 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -354.729149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.729149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.455046 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -79.994 Base-Backbone interact. energy: 0.042 local terms energy: -149.984235 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -19.665 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -338.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724526 (E_RNA) where: Base-Base interactions energy: -195.994 where: short stacking energy: -93.338 Base-Backbone interact. energy: 0.316 local terms energy: -143.045923 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -8.123 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -687.502978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.502978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.971865 (E_RNA) where: Base-Base interactions energy: -472.296 where: short stacking energy: -221.660 Base-Backbone interact. energy: -0.859 local terms energy: -214.817273 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -62.424 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -636.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.359245 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -219.696 Base-Backbone interact. energy: 1.306 local terms energy: -221.154967 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -616.122596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.122596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.429127 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -197.949 Base-Backbone interact. energy: -1.098 local terms energy: -222.342278 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -61.929 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -606.358700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663920 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.737 local terms energy: -199.530765 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -494.979671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.979671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112329 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.132 local terms energy: -179.174824 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -36.027 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -504.152643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396229 (E_RNA) where: Base-Base interactions energy: -328.698 where: short stacking energy: -150.189 Base-Backbone interact. energy: -1.982 local terms energy: -173.715766 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -32.816 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -471.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.454712 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -150.150 Base-Backbone interact. energy: 1.452 local terms energy: -180.023307 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -369.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.072462 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.012 local terms energy: -163.067811 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -375.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.265435 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.133 local terms energy: -140.812080 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -343.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723017 (E_RNA) where: Base-Base interactions energy: -202.860 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.734 local terms energy: -141.128325 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -22.569 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -685.164664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.164664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.578815 (E_RNA) where: Base-Base interactions energy: -464.480 where: short stacking energy: -200.666 Base-Backbone interact. energy: -1.183 local terms energy: -219.915923 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -635.470344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.470344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.890363 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -207.685 Base-Backbone interact. energy: 0.177 local terms energy: -226.787978 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -58.796 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -621.887308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.887308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.014429 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -188.988 Base-Backbone interact. energy: -0.747 local terms energy: -224.352102 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -59.132 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -577.702217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370231 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.476 local terms energy: -205.054595 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -50.177 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -510.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024073 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.024 local terms energy: -201.281509 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -467.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.821813 (E_RNA) where: Base-Base interactions energy: -288.725 where: short stacking energy: -134.573 Base-Backbone interact. energy: -1.960 local terms energy: -177.136573 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -470.398456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.398456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.233337 (E_RNA) where: Base-Base interactions energy: -296.670 where: short stacking energy: -157.540 Base-Backbone interact. energy: -1.372 local terms energy: -173.190872 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -401.340442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.507472 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -109.732 Base-Backbone interact. energy: 5.086 local terms energy: -156.235800 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -18.889 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -361.452795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.717564 (E_RNA) where: Base-Base interactions energy: -211.706 where: short stacking energy: -85.847 Base-Backbone interact. energy: -1.324 local terms energy: -148.687776 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -10.676 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -337.630226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158857 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.654 local terms energy: -150.708274 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. 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: -705.994412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.994412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.999059 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -218.208 Base-Backbone interact. energy: -1.347 local terms energy: -219.478798 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -58.290 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: 61 Temperature: 0.950000 Total energy: -625.552474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.552474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.552474 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.701 local terms energy: -231.758233 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -625.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.870490 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -194.486 Base-Backbone interact. energy: -0.937 local terms energy: -228.074366 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -589.758509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.028530 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -172.131 Base-Backbone interact. energy: -1.030 local terms energy: -204.055439 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -46.826 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -509.554121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699358 (E_RNA) where: Base-Base interactions energy: -313.159 where: short stacking energy: -148.387 Base-Backbone interact. energy: -1.726 local terms energy: -194.813822 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -487.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341331 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -143.209 Base-Backbone interact. energy: -2.035 local terms energy: -165.406955 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -457.770513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.770513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.825632 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -133.799 Base-Backbone interact. energy: -1.146 local terms energy: -161.551696 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -392.436603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.436603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871938 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -106.673 Base-Backbone interact. energy: -1.072 local terms energy: -149.303265 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -18.325 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -384.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.992396 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.692 local terms energy: -144.358339 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -26.650 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -367.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507829 (E_RNA) where: Base-Base interactions energy: -219.213 where: short stacking energy: -101.146 Base-Backbone interact. energy: -1.108 local terms energy: -147.186770 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -697.141761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.141761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.259484 (E_RNA) where: Base-Base interactions energy: -460.070 where: short stacking energy: -218.630 Base-Backbone interact. energy: 0.602 local terms energy: -237.790984 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -642.042452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.042452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242007 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -208.605 Base-Backbone interact. energy: -0.530 local terms energy: -219.980484 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -642.144934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680888 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -211.717 Base-Backbone interact. energy: -0.695 local terms energy: -219.089230 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.920 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -582.138937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168772 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -185.070 Base-Backbone interact. energy: -0.118 local terms energy: -205.120499 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -50.931 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -523.719478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002522 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.321 local terms energy: -186.370042 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -36.919 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -499.544397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.781448 (E_RNA) where: Base-Base interactions energy: -335.343 where: short stacking energy: -167.586 Base-Backbone interact. energy: -1.318 local terms energy: -163.120382 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.709 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: 62 Temperature: 1.200000 Total energy: -451.249719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.217291 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -131.533 Base-Backbone interact. energy: -1.566 local terms energy: -149.434316 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.968 (S_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: 62 Temperature: 1.250000 Total energy: -392.603399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016840 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.600 local terms energy: -167.871367 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -23.157 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -381.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.405805 (E_RNA) where: Base-Base interactions energy: -230.672 where: short stacking energy: -106.547 Base-Backbone interact. energy: -1.398 local terms energy: -150.336410 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -404.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.123082 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -105.410 Base-Backbone interact. energy: -1.358 local terms energy: -170.313893 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. 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: -684.213837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.213837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.347225 (E_RNA) where: Base-Base interactions energy: -459.837 where: short stacking energy: -211.508 Base-Backbone interact. energy: -1.215 local terms energy: -223.295473 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -658.337028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.664153 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -217.848 Base-Backbone interact. energy: 0.063 local terms energy: -229.886421 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -67.330 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -622.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.075615 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -208.076 Base-Backbone interact. energy: -0.153 local terms energy: -223.313643 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -604.828740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117867 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -187.172 Base-Backbone interact. energy: -0.652 local terms energy: -202.219509 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -58.617 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -518.950434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.958834 (E_RNA) where: Base-Base interactions energy: -325.132 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.645 local terms energy: -193.182221 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -479.753764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115416 (E_RNA) where: Base-Base interactions energy: -301.882 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.563 local terms energy: -177.669947 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -495.369771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.107328 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -153.097 Base-Backbone interact. energy: -1.274 local terms energy: -181.130176 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -30.126 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -396.021432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.021432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.137518 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -132.080 Base-Backbone interact. energy: -1.716 local terms energy: -149.961270 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -380.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035667 (E_RNA) where: Base-Base interactions energy: -216.354 where: short stacking energy: -105.168 Base-Backbone interact. energy: 0.401 local terms energy: -165.083452 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -20.380 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -369.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.734823 (E_RNA) where: Base-Base interactions energy: -218.491 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.253 local terms energy: -150.991430 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -676.435089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.435089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.688691 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -210.982 Base-Backbone interact. energy: 0.155 local terms energy: -230.439325 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -673.399080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.572252 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -216.219 Base-Backbone interact. energy: 1.538 local terms energy: -224.079673 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -66.426 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -634.024364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.024364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.565041 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.226 local terms energy: -221.529017 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -66.419 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -598.120107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758026 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -183.971 Base-Backbone interact. energy: -0.088 local terms energy: -210.705032 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.113 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -535.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899266 (E_RNA) where: Base-Base interactions energy: -341.028 where: short stacking energy: -172.721 Base-Backbone interact. energy: 1.015 local terms energy: -195.886434 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -492.512062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083338 (E_RNA) where: Base-Base interactions energy: -305.908 where: short stacking energy: -140.040 Base-Backbone interact. energy: -2.281 local terms energy: -184.894051 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -431.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.964751 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.279 local terms energy: -170.869755 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -34.208 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -399.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.808335 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.290 local terms energy: -148.194713 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -21.114 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: 64 Temperature: 1.300000 Total energy: -361.488934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.488934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.754613 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.053 local terms energy: -159.164772 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -360.173674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.686353 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.325 local terms energy: -134.423068 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -675.897235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.897235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956520 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.827 local terms energy: -223.365222 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -57.719 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -669.445817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.445817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.960968 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -214.195 Base-Backbone interact. energy: -0.622 local terms energy: -223.930940 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -61.056 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -643.652554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.652554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.052328 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -197.342 Base-Backbone interact. energy: -1.001 local terms energy: -223.194476 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -57.611 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -610.178304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401629 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -199.819 Base-Backbone interact. energy: -0.116 local terms energy: -209.912328 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -524.904882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.904882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.230461 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -160.800 Base-Backbone interact. energy: -1.313 local terms energy: -187.263293 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -38.474 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -514.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648360 (E_RNA) where: Base-Base interactions energy: -318.540 where: short stacking energy: -152.960 Base-Backbone interact. energy: 0.261 local terms energy: -196.369689 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -37.746 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480352 (E_RNA) where: Base-Base interactions energy: -305.559 where: short stacking energy: -136.205 Base-Backbone interact. energy: -1.514 local terms energy: -175.407685 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -388.821363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.821363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.099817 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -125.250 Base-Backbone interact. energy: -1.444 local terms energy: -159.821058 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -369.411698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.411698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697499 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -92.386 Base-Backbone interact. energy: -1.424 local terms energy: -155.980964 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -315.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.041413 (E_RNA) where: Base-Base interactions energy: -178.255 where: short stacking energy: -73.158 Base-Backbone interact. energy: -0.507 local terms energy: -137.279079 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -659.908698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.908698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.933977 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -204.762 Base-Backbone interact. energy: 0.663 local terms energy: -221.261421 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -666.641145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.721317 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -200.471 Base-Backbone interact. energy: -0.347 local terms energy: -217.109636 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -633.767182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.767182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775174 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.952 local terms energy: -225.110936 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -59.207 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -618.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.942185 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -194.574 Base-Backbone interact. energy: -0.985 local terms energy: -214.031860 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -61.458 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -502.544124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725475 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.179 local terms energy: -194.578009 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.932 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -479.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089817 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -140.176 Base-Backbone interact. energy: 0.295 local terms energy: -188.866018 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -32.193 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -472.390781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.774711 (E_RNA) where: Base-Base interactions energy: -289.375 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.083 local terms energy: -183.316701 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -37.430 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -368.672527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.672527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973205 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -103.766 Base-Backbone interact. energy: 0.546 local terms energy: -155.260404 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -351.128136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.622804 (E_RNA) where: Base-Base interactions energy: -221.255 where: short stacking energy: -100.670 Base-Backbone interact. energy: -0.453 local terms energy: -129.914209 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -341.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.388323 (E_RNA) where: Base-Base interactions energy: -211.030 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.663 local terms energy: -129.695114 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -16.402 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -667.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.381921 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -206.803 Base-Backbone interact. energy: -2.482 local terms energy: -229.008275 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -655.622135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767653 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -205.646 Base-Backbone interact. energy: -2.539 local terms energy: -214.339611 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -54.501 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -645.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.993968 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -195.795 Base-Backbone interact. energy: -1.146 local terms energy: -226.236857 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -55.586 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -582.956904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318711 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -181.819 Base-Backbone interact. energy: -0.548 local terms energy: -197.279448 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -54.103 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -493.838231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.099352 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.367 local terms energy: -183.015199 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -38.807 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: 67 Temperature: 1.150000 Total energy: -463.588159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643353 (E_RNA) where: Base-Base interactions energy: -300.060 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.322 local terms energy: -163.261509 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -21.843 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -483.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531974 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.652 local terms energy: -171.724306 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -31.649 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -382.136535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.136535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.600178 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -122.989 Base-Backbone interact. energy: -1.231 local terms energy: -136.437617 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -22.633 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -344.228815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.228815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.568144 (E_RNA) where: Base-Base interactions energy: -193.105 where: short stacking energy: -107.238 Base-Backbone interact. energy: 0.054 local terms energy: -151.517204 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -17.400 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -381.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880285 (E_RNA) where: Base-Base interactions energy: -244.310 where: short stacking energy: -125.927 Base-Backbone interact. energy: 0.077 local terms energy: -137.647462 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -674.069750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.069750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.441777 (E_RNA) where: Base-Base interactions energy: -455.046 where: short stacking energy: -216.449 Base-Backbone interact. energy: -0.845 local terms energy: -218.550469 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -60.632 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -654.384807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.384807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457713 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -208.762 Base-Backbone interact. energy: -0.659 local terms energy: -228.434383 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -606.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327488 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.535 local terms energy: -210.089807 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -52.559 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -599.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669058 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -188.059 Base-Backbone interact. energy: -0.297 local terms energy: -207.630431 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.567 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -489.717052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766008 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -142.245 Base-Backbone interact. energy: 2.252 local terms energy: -189.486216 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -32.931 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -491.361150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.361150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402821 (E_RNA) where: Base-Base interactions energy: -299.035 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.981 local terms energy: -191.386896 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -33.203 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -426.510822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.510822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.638176 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.588 local terms energy: -169.607199 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -29.949 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -368.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.789036 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.459 local terms energy: -158.215925 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -19.646 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -404.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.591575 (E_RNA) where: Base-Base interactions energy: -240.086 where: short stacking energy: -110.151 Base-Backbone interact. energy: 1.173 local terms energy: -165.678202 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -20.432 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -366.913132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561776 (E_RNA) where: Base-Base interactions energy: -231.071 where: short stacking energy: -109.596 Base-Backbone interact. energy: -3.710 local terms energy: -132.781173 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -679.461472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.461472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.086509 (E_RNA) where: Base-Base interactions energy: -455.906 where: short stacking energy: -211.943 Base-Backbone interact. energy: 0.040 local terms energy: -224.220094 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -57.571 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -667.769854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.769854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.842912 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -209.231 Base-Backbone interact. energy: -0.317 local terms energy: -222.832112 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -625.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.743652 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -198.074 Base-Backbone interact. energy: -1.719 local terms energy: -214.554785 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -61.555 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -589.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689315 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -187.793 Base-Backbone interact. energy: -1.137 local terms energy: -209.714428 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -57.457 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -496.498102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.498102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688899 (E_RNA) where: Base-Base interactions energy: -314.359 where: short stacking energy: -158.902 Base-Backbone interact. energy: 2.656 local terms energy: -184.985764 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -486.251235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.251235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441711 (E_RNA) where: Base-Base interactions energy: -311.376 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.449 local terms energy: -174.615929 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -38.970 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -433.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.170414 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.753 local terms energy: -172.892222 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -28.076 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -399.159640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211456 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -109.388 Base-Backbone interact. energy: 0.691 local terms energy: -167.372735 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -22.545 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -371.016792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.336541 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.686 local terms energy: -144.988232 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -26.534 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -377.627297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.253285 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -113.295 Base-Backbone interact. energy: -1.145 local terms energy: -148.578164 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -20.713 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -682.625078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.794834 (E_RNA) where: Base-Base interactions energy: -451.653 where: short stacking energy: -223.105 Base-Backbone interact. energy: -0.928 local terms energy: -230.213765 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -645.736961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.736961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.817915 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -213.814 Base-Backbone interact. energy: 0.252 local terms energy: -206.053255 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -631.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.296902 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -203.613 Base-Backbone interact. energy: -1.138 local terms energy: -227.096031 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -57.265 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -584.909496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376983 (E_RNA) where: Base-Base interactions energy: -381.916 where: short stacking energy: -191.790 Base-Backbone interact. energy: -0.093 local terms energy: -203.368504 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -56.157 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -517.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402550 (E_RNA) where: Base-Base interactions energy: -327.384 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.440 local terms energy: -190.578720 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.942 (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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -494.065494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.406125 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -153.620 Base-Backbone interact. energy: -1.741 local terms energy: -167.918478 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -33.760 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -437.833557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.833557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.736323 (E_RNA) where: Base-Base interactions energy: -275.428 where: short stacking energy: -137.272 Base-Backbone interact. energy: -1.038 local terms energy: -162.270296 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -31.261 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -369.713727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030665 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -92.823 Base-Backbone interact. energy: 0.072 local terms energy: -141.045892 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -21.857 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -395.264463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.264463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.698281 (E_RNA) where: Base-Base interactions energy: -243.446 where: short stacking energy: -119.082 Base-Backbone interact. energy: 2.024 local terms energy: -154.276922 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -33.682 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -361.447647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.447647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.627514 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.451 local terms energy: -150.197814 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -15.732 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -664.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.862177 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -219.758 Base-Backbone interact. energy: -0.872 local terms energy: -218.944163 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -652.506010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.506010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.921914 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.586 local terms energy: -240.418991 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -61.280 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -614.368658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.368658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147463 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -201.535 Base-Backbone interact. energy: -0.962 local terms energy: -209.471734 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -49.216 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -588.486565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704928 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -173.713 Base-Backbone interact. energy: -1.370 local terms energy: -202.423607 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -505.047611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620854 (E_RNA) where: Base-Base interactions energy: -323.419 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.369 local terms energy: -181.833624 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.697 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -430.279695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.279695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.404711 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -128.454 Base-Backbone interact. energy: 1.172 local terms energy: -164.413795 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -27.033 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: 71 Temperature: 1.200000 Total energy: -462.823725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.823725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.987210 (E_RNA) where: Base-Base interactions energy: -299.763 where: short stacking energy: -132.272 Base-Backbone interact. energy: -1.557 local terms energy: -161.666803 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -22.498 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -399.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.954566 (E_RNA) where: Base-Base interactions energy: -236.821 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.483 local terms energy: -162.650309 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -13.984 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -371.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367558 (E_RNA) where: Base-Base interactions energy: -208.936 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.237 local terms energy: -162.194753 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -26.736 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -358.498391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.498391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109092 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -97.375 Base-Backbone interact. energy: -1.453 local terms energy: -153.619226 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -23.396 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -659.822807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.822807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.065242 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -211.842 Base-Backbone interact. energy: -0.402 local terms energy: -228.659970 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -669.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.609607 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -211.097 Base-Backbone interact. energy: -1.175 local terms energy: -235.109664 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -61.924 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -615.488240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596536 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -194.251 Base-Backbone interact. energy: 1.342 local terms energy: -214.544895 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -57.248 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -576.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687083 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -186.366 Base-Backbone interact. energy: -1.356 local terms energy: -207.390054 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -57.761 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -505.331897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.667502 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -148.453 Base-Backbone interact. energy: 0.759 local terms energy: -181.283667 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -41.068 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -430.025454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.025454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.070454 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.189 local terms energy: -171.374583 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -461.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.263061 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -139.354 Base-Backbone interact. energy: 0.412 local terms energy: -185.828773 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -421.702507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.702507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.411411 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.087 local terms energy: -163.655594 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.468 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -373.044948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.044948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.348199 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -108.100 Base-Backbone interact. energy: 0.741 local terms energy: -142.964977 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -24.326 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -378.932061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420861 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.908 local terms energy: -154.962172 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -25.658 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -664.285511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.285511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.524487 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -219.939 Base-Backbone interact. energy: -0.359 local terms energy: -228.161564 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -651.157245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.604192 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -207.138 Base-Backbone interact. energy: -1.609 local terms energy: -213.448813 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -54.566 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -642.060775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.060775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.094518 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -208.888 Base-Backbone interact. energy: -0.637 local terms energy: -213.203273 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -556.693034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867464 (E_RNA) where: Base-Base interactions energy: -350.173 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.336 local terms energy: -206.359317 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -44.598 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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -509.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389284 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -149.207 Base-Backbone interact. energy: 0.456 local terms energy: -192.356809 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -460.642889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.642889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701503 (E_RNA) where: Base-Base interactions energy: -300.386 where: short stacking energy: -130.315 Base-Backbone interact. energy: 3.981 local terms energy: -164.295973 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -32.895 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -438.914668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.914668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401625 (E_RNA) where: Base-Base interactions energy: -283.353 where: short stacking energy: -141.166 Base-Backbone interact. energy: -1.324 local terms energy: -154.724305 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -28.621 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -394.561115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.561115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.954363 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -130.230 Base-Backbone interact. energy: 1.267 local terms energy: -157.207919 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -25.276 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -370.744899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.744899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.400517 (E_RNA) where: Base-Base interactions energy: -222.538 where: short stacking energy: -116.516 Base-Backbone interact. energy: 2.326 local terms energy: -151.188000 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -23.525 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -377.086806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.132759 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -117.169 Base-Backbone interact. energy: 2.268 local terms energy: -148.450852 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -29.914 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -680.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.637502 (E_RNA) where: Base-Base interactions energy: -459.671 where: short stacking energy: -226.852 Base-Backbone interact. energy: -0.581 local terms energy: -220.385786 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -59.951 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -641.407420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.407420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.047254 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -212.520 Base-Backbone interact. energy: 2.144 local terms energy: -223.387544 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -59.729 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -613.660459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778756 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -202.198 Base-Backbone interact. energy: -0.249 local terms energy: -214.044948 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -53.213 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -560.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100500 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -171.894 Base-Backbone interact. energy: -1.821 local terms energy: -176.829600 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -504.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964804 (E_RNA) where: Base-Base interactions energy: -319.896 where: short stacking energy: -137.087 Base-Backbone interact. energy: -1.560 local terms energy: -183.508678 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -33.182 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -500.065040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987236 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -168.763 Base-Backbone interact. energy: -1.305 local terms energy: -181.052567 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -464.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662679 (E_RNA) where: Base-Base interactions energy: -286.929 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.602 local terms energy: -177.132027 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -38.148 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -400.262318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777701 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.424 local terms energy: -159.062794 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -24.974 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -400.832801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.832801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037039 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -123.236 Base-Backbone interact. energy: 4.411 local terms energy: -158.559275 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -31.797 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: 74 Temperature: 1.350000 Total energy: -359.302025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597439 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.655 local terms energy: -125.331208 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -23.068 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -675.299859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.554214 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -215.418 Base-Backbone interact. energy: -0.546 local terms energy: -231.792849 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -637.069299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.069299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.206426 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -209.086 Base-Backbone interact. energy: -0.862 local terms energy: -225.262396 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -638.302509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.302509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.535928 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -212.859 Base-Backbone interact. energy: -0.112 local terms energy: -207.229652 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -537.216668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403131 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.690 local terms energy: -201.002616 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -580.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.892988 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -178.989 Base-Backbone interact. energy: -1.128 local terms energy: -201.822323 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.845 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -500.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401388 (E_RNA) where: Base-Base interactions energy: -309.778 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.689 local terms energy: -189.934669 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -436.058855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.730822 (E_RNA) where: Base-Base interactions energy: -265.830 where: short stacking energy: -131.875 Base-Backbone interact. energy: 0.120 local terms energy: -172.021142 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -411.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859700 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.453 local terms energy: -161.008176 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -26.744 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -407.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.079185 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -121.268 Base-Backbone interact. energy: -1.632 local terms energy: -159.459075 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -367.414450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934663 (E_RNA) where: Base-Base interactions energy: -214.244 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.592 local terms energy: -153.098716 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -13.729 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: 76 Temperature: 0.900000 Total energy: -674.223861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.223861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.437847 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -209.929 Base-Backbone interact. energy: -1.354 local terms energy: -229.123194 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -62.034 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -640.131220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.131220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.457898 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -208.798 Base-Backbone interact. energy: -0.991 local terms energy: -227.624683 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -61.833 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -635.272815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.272815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428081 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -209.410 Base-Backbone interact. energy: -0.306 local terms energy: -229.242019 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -67.606 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.087748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179030 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -167.091 Base-Backbone interact. energy: -1.299 local terms energy: -200.602891 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -542.587239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927545 (E_RNA) where: Base-Base interactions energy: -341.498 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.474 local terms energy: -200.955747 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -480.912162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189694 (E_RNA) where: Base-Base interactions energy: -314.744 where: short stacking energy: -166.367 Base-Backbone interact. energy: 5.544 local terms energy: -171.989855 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -36.388 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -435.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.699381 (E_RNA) where: Base-Base interactions energy: -273.881 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.442 local terms energy: -161.376421 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -32.002 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -397.091371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.091371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.196342 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -116.981 Base-Backbone interact. energy: 0.033 local terms energy: -148.442112 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -22.142 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -381.945328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.945328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412333 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -90.748 Base-Backbone interact. energy: 0.097 local terms energy: -162.999235 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -364.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494891 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.851 local terms energy: -145.123358 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -690.095096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.095096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.195423 (E_RNA) where: Base-Base interactions energy: -464.246 where: short stacking energy: -227.040 Base-Backbone interact. energy: -1.603 local terms energy: -224.346470 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -66.411 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -647.330014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.330014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.436424 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -220.529 Base-Backbone interact. energy: -0.664 local terms energy: -230.991392 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -615.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181835 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -205.236 Base-Backbone interact. energy: -1.055 local terms energy: -210.669468 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -556.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946534 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.788 local terms energy: -192.768830 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -501.670757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.670757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701202 (E_RNA) where: Base-Base interactions energy: -315.595 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.483 local terms energy: -185.622988 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -483.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321792 (E_RNA) where: Base-Base interactions energy: -289.833 where: short stacking energy: -142.550 Base-Backbone interact. energy: -1.963 local terms energy: -191.526316 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -423.403260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.403260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334917 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -125.297 Base-Backbone interact. energy: -0.750 local terms energy: -166.470114 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -19.456 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -412.097962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.097962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.241998 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -116.147 Base-Backbone interact. energy: 1.074 local terms energy: -148.961282 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -365.166121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.301666 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -98.011 Base-Backbone interact. energy: 2.461 local terms energy: -158.081153 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -346.076327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520434 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -89.380 Base-Backbone interact. energy: -1.361 local terms energy: -142.536687 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -15.627 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -683.844615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.844615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.974324 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -203.477 Base-Backbone interact. energy: -0.979 local terms energy: -235.350284 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -59.900 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -654.572200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.572200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.694500 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.044 local terms energy: -228.508410 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -63.718 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: 78 Temperature: 1.000000 Total energy: -636.634320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.634320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700268 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -210.902 Base-Backbone interact. energy: 0.613 local terms energy: -220.140911 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -560.880651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922702 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.550 local terms energy: -196.251351 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -55.287 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -496.665738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826399 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.191 local terms energy: -204.638998 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -489.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746302 (E_RNA) where: Base-Base interactions energy: -312.449 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.154 local terms energy: -177.143039 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -431.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.654234 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.721 local terms energy: -178.137509 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -24.667 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -375.196645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311428 (E_RNA) where: Base-Base interactions energy: -234.710 where: short stacking energy: -110.669 Base-Backbone interact. energy: 6.381 local terms energy: -146.981996 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.140 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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -405.743763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.743763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.891155 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -127.136 Base-Backbone interact. energy: -2.486 local terms energy: -143.242758 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -348.910010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219161 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -99.279 Base-Backbone interact. energy: -1.207 local terms energy: -134.882522 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -14.252 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -679.160596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.160596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.653422 (E_RNA) where: Base-Base interactions energy: -456.669 where: short stacking energy: -206.301 Base-Backbone interact. energy: -0.466 local terms energy: -222.518153 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -61.301 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -647.149043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.149043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.435307 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -218.418 Base-Backbone interact. energy: -0.736 local terms energy: -228.368086 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -616.216239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.216239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428994 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.952 local terms energy: -228.703190 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -54.891 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -544.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830153 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -179.654 Base-Backbone interact. energy: -0.934 local terms energy: -192.196336 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.929 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -500.340760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.745426 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.196 local terms energy: -182.745089 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -40.911 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -505.904782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.904782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.134326 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -150.830 Base-Backbone interact. energy: 0.647 local terms energy: -189.150300 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -456.243403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.243403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.300239 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.376 local terms energy: -169.825682 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -410.787109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.907640 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -119.141 Base-Backbone interact. energy: 0.695 local terms energy: -156.201916 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -365.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.587298 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -100.008 Base-Backbone interact. energy: 1.431 local terms energy: -155.741333 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 1.003 (S_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: 79 Temperature: 1.350000 Total energy: -335.036147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.963720 (E_RNA) where: Base-Base interactions energy: -200.052 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.295 local terms energy: -135.616069 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -706.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.999596 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -212.375 Base-Backbone interact. energy: -1.091 local terms energy: -233.801157 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -63.694 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -635.825391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.825391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.957144 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.416 local terms energy: -231.862228 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -59.790 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -624.038165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.124271 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -184.863 Base-Backbone interact. energy: -2.133 local terms energy: -233.595737 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -534.590523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710161 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -160.965 Base-Backbone interact. energy: 2.864 local terms energy: -178.822202 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -523.317427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562716 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -161.622 Base-Backbone interact. energy: -1.201 local terms energy: -205.179302 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -46.235 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: 80 Temperature: 1.150000 Total energy: -496.056688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.755227 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.181 local terms energy: -179.546261 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -45.128 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -438.496526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.496526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.611989 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.473 local terms energy: -169.706644 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -444.012760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.012760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097590 (E_RNA) where: Base-Base interactions energy: -268.443 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.520 local terms energy: -175.134791 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -33.017 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -375.553325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.553325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.086355 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.708 local terms energy: -153.133140 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -11.989 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -341.328694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.328694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.873743 (E_RNA) where: Base-Base interactions energy: -215.729 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.778 local terms energy: -125.366489 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -5.538 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -699.937954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.937954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.951389 (E_RNA) where: Base-Base interactions energy: -463.155 where: short stacking energy: -220.573 Base-Backbone interact. energy: -1.060 local terms energy: -235.737234 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -62.938 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: 81 Temperature: 0.950000 Total energy: -634.583917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.583917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.814672 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -212.281 Base-Backbone interact. energy: 1.015 local terms energy: -216.581794 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -59.856 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -652.394422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.394422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.425587 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -217.988 Base-Backbone interact. energy: -0.381 local terms energy: -222.095565 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -604.380468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648218 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -190.434 Base-Backbone interact. energy: -0.176 local terms energy: -206.280065 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -52.053 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -528.654187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960877 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.557 local terms energy: -190.209929 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -40.290 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -501.327653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584389 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -148.652 Base-Backbone interact. energy: 1.611 local terms energy: -188.662603 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -467.173481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864206 (E_RNA) where: Base-Base interactions energy: -294.257 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.923 local terms energy: -172.683522 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -31.253 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -438.966296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.966296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.325920 (E_RNA) where: Base-Base interactions energy: -282.455 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.950 local terms energy: -155.921007 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -23.033 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: 81 Temperature: 1.300000 Total energy: -350.272010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.272010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.309150 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.656 local terms energy: -132.451649 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -19.065 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -356.775980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.775980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.927832 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -92.753 Base-Backbone interact. energy: -1.054 local terms energy: -141.827560 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -13.247 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: 82 Temperature: 0.900000 Total energy: -700.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.864176 (E_RNA) where: Base-Base interactions energy: -468.330 where: short stacking energy: -215.288 Base-Backbone interact. energy: -0.660 local terms energy: -231.874502 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -57.510 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -650.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.072703 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.593 local terms energy: -220.222301 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -636.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.584116 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -208.100 Base-Backbone interact. energy: -3.146 local terms energy: -222.526667 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -59.443 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -593.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396543 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -181.011 Base-Backbone interact. energy: -0.349 local terms energy: -215.512821 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -577.135843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375719 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -173.658 Base-Backbone interact. energy: -2.112 local terms energy: -195.199200 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -45.871 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -465.646598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.825609 (E_RNA) where: Base-Base interactions energy: -288.825 where: short stacking energy: -132.913 Base-Backbone interact. energy: -3.169 local terms energy: -173.831921 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -37.587 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -452.442297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.442297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294027 (E_RNA) where: Base-Base interactions energy: -279.411 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.317 local terms energy: -173.565371 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -441.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.991608 (E_RNA) where: Base-Base interactions energy: -289.722 where: short stacking energy: -152.386 Base-Backbone interact. energy: -1.321 local terms energy: -150.948689 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -360.738918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.738918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.794403 (E_RNA) where: Base-Base interactions energy: -216.323 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.988 local terms energy: -143.483162 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -354.164599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.164599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.802487 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.238 local terms energy: -144.546770 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -18.046 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -710.164338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.164338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.254613 (E_RNA) where: Base-Base interactions energy: -479.999 where: short stacking energy: -223.374 Base-Backbone interact. energy: -1.491 local terms energy: -228.764454 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -67.659 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: 83 Temperature: 0.950000 Total energy: -652.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.229211 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -210.309 Base-Backbone interact. energy: -0.775 local terms energy: -219.709759 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -57.064 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -641.819739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.819739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.211630 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -221.941 Base-Backbone interact. energy: -0.177 local terms energy: -233.186540 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037362 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -184.849 Base-Backbone interact. energy: -1.139 local terms energy: -210.002097 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -570.931972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114882 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -173.572 Base-Backbone interact. energy: -1.383 local terms energy: -201.102374 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -468.606775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.758052 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -131.416 Base-Backbone interact. energy: -1.267 local terms energy: -182.679871 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -34.501 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -463.542567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615783 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -145.401 Base-Backbone interact. energy: -1.082 local terms energy: -152.336194 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -366.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377519 (E_RNA) where: Base-Base interactions energy: -219.395 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.599 local terms energy: -147.383488 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 1.085 (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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -418.369471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.369471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.154870 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -115.857 Base-Backbone interact. energy: 3.250 local terms energy: -158.049959 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -342.730648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.686927 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.552 local terms energy: -137.304042 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. 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: -706.662006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.662006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.809229 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -216.598 Base-Backbone interact. energy: -1.019 local terms energy: -226.137609 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -64.322 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -651.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.300381 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -208.847 Base-Backbone interact. energy: -0.825 local terms energy: -225.046487 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -64.049 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -639.729709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.729709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.156916 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -220.219 Base-Backbone interact. energy: -0.631 local terms energy: -206.204351 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -61.494 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -596.354931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.408885 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -196.666 Base-Backbone interact. energy: -0.759 local terms energy: -219.955807 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -548.926865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208365 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.486 local terms energy: -185.685163 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -55.507 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -495.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565661 (E_RNA) where: Base-Base interactions energy: -314.973 where: short stacking energy: -162.401 Base-Backbone interact. energy: 0.270 local terms energy: -180.862204 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -471.207773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.207773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.335635 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.449 local terms energy: -173.140669 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -35.154 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: 84 Temperature: 1.250000 Total energy: -405.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.819486 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.049 local terms energy: -150.831502 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -18.890 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -395.937399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.964291 (E_RNA) where: Base-Base interactions energy: -231.804 where: short stacking energy: -99.877 Base-Backbone interact. energy: -0.506 local terms energy: -163.653411 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -348.381891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.381891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.078494 (E_RNA) where: Base-Base interactions energy: -222.501 where: short stacking energy: -109.965 Base-Backbone interact. energy: 3.095 local terms energy: -129.672549 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -705.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.242687 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -226.516 Base-Backbone interact. energy: -1.133 local terms energy: -241.294225 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -635.918177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.918177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.374827 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -214.041 Base-Backbone interact. energy: -0.719 local terms energy: -232.180767 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -636.491746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.491746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.685894 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -208.605 Base-Backbone interact. energy: -0.198 local terms energy: -232.938796 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373342 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.538 local terms energy: -206.717938 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -596.133908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377121 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -191.469 Base-Backbone interact. energy: -0.891 local terms energy: -197.896953 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -486.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803156 (E_RNA) where: Base-Base interactions energy: -308.426 where: short stacking energy: -144.983 Base-Backbone interact. energy: -2.349 local terms energy: -176.028131 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -39.137 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -458.065720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.065720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207252 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -130.971 Base-Backbone interact. energy: 1.233 local terms energy: -161.481694 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -30.767 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -384.582968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.878919 (E_RNA) where: Base-Base interactions energy: -230.906 where: short stacking energy: -128.810 Base-Backbone interact. energy: 1.294 local terms energy: -155.267151 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -25.781 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -410.125154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.125154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.081719 (E_RNA) where: Base-Base interactions energy: -247.536 where: short stacking energy: -112.786 Base-Backbone interact. energy: -1.267 local terms energy: -162.278769 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -366.250988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.250988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.333672 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.463 local terms energy: -138.750279 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -23.396 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: 86 Temperature: 0.900000 Total energy: -704.471563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.471563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.767972 (E_RNA) where: Base-Base interactions energy: -463.083 where: short stacking energy: -217.717 Base-Backbone interact. energy: -2.604 local terms energy: -239.080936 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -64.741 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -651.333746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.333746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.878695 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -217.610 Base-Backbone interact. energy: 0.204 local terms energy: -226.728614 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -64.953 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -618.032527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.032527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.656742 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -190.780 Base-Backbone interact. energy: -1.245 local terms energy: -228.106010 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -56.759 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -571.902790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706448 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -184.362 Base-Backbone interact. energy: -0.326 local terms energy: -195.096829 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -53.478 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -604.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.332321 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -185.390 Base-Backbone interact. energy: -0.144 local terms energy: -213.440169 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -483.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151297 (E_RNA) where: Base-Base interactions energy: -297.546 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.845 local terms energy: -185.760018 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -37.976 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -413.364652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.364652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.631860 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.769 local terms energy: -157.524358 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -21.384 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: 86 Temperature: 1.250000 Total energy: -428.869518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.869518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.953788 (E_RNA) where: Base-Base interactions energy: -248.895 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.306 local terms energy: -179.752782 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -362.376669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.030461 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -120.681 Base-Backbone interact. energy: -1.778 local terms energy: -130.609436 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -16.902 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -364.788118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.788118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.961492 (E_RNA) where: Base-Base interactions energy: -218.357 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.856 local terms energy: -145.748286 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -19.276 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: 87 Temperature: 0.900000 Total energy: -702.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.767982 (E_RNA) where: Base-Base interactions energy: -469.298 where: short stacking energy: -213.779 Base-Backbone interact. energy: -2.658 local terms energy: -230.812059 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -662.413744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.413744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.938681 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -225.805 Base-Backbone interact. energy: -0.767 local terms energy: -245.245906 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -70.324 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -627.674643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.674643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.720955 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -200.101 Base-Backbone interact. energy: -1.659 local terms energy: -212.432082 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -60.944 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -602.715647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967274 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -193.426 Base-Backbone interact. energy: -0.708 local terms energy: -218.710471 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -50.222 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -553.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666371 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -181.256 Base-Backbone interact. energy: -1.133 local terms energy: -177.784416 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.963 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -446.254596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.254596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.324995 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.283 local terms energy: -176.061340 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -449.803723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607963 (E_RNA) where: Base-Base interactions energy: -285.840 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.991 local terms energy: -163.776170 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -24.042 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -436.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.097092 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.948 local terms energy: -161.151295 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -346.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.927807 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.558 local terms energy: -140.680019 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -13.146 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -357.095486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369750 (E_RNA) where: Base-Base interactions energy: -227.244 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.385 local terms energy: -129.741270 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -16.129 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -703.180634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.180634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.318714 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -215.105 Base-Backbone interact. energy: -1.929 local terms energy: -229.658643 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -664.592069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.592069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.856168 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -209.149 Base-Backbone interact. energy: -1.058 local terms energy: -234.307899 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -653.160946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.160946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.434056 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -209.680 Base-Backbone interact. energy: 0.152 local terms energy: -221.578417 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -60.538 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -606.478549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532721 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -198.810 Base-Backbone interact. energy: -1.163 local terms energy: -210.419346 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -566.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953220 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -182.043 Base-Backbone interact. energy: -3.169 local terms energy: -210.013784 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -48.190 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -461.701242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.918262 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.853 local terms energy: -169.401653 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -471.856229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.110460 (E_RNA) where: Base-Base interactions energy: -297.353 where: short stacking energy: -163.300 Base-Backbone interact. energy: 1.908 local terms energy: -176.665561 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.625 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -415.712652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.934389 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.790 local terms energy: -157.815431 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -25.388 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -380.397987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.397987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.836262 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.432 local terms energy: -131.350877 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -358.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461361 (E_RNA) where: Base-Base interactions energy: -209.277 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.898 local terms energy: -148.287023 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -7.854 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -710.691488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.691488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.100825 (E_RNA) where: Base-Base interactions energy: -482.075 where: short stacking energy: -219.704 Base-Backbone interact. energy: -2.422 local terms energy: -226.603699 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -65.997 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -647.496576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.496576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.920765 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -207.837 Base-Backbone interact. energy: -1.585 local terms energy: -225.554005 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -62.410 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -642.648065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.648065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.859036 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -211.032 Base-Backbone interact. energy: -0.420 local terms energy: -218.813171 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.824825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071724 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -179.595 Base-Backbone interact. energy: -1.700 local terms energy: -209.531933 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 1.247 (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: 89 Temperature: 1.100000 Total energy: -575.214729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301103 (E_RNA) where: Base-Base interactions energy: -362.274 where: short stacking energy: -170.269 Base-Backbone interact. energy: -1.534 local terms energy: -211.493532 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -514.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931909 (E_RNA) where: Base-Base interactions energy: -337.158 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.956 local terms energy: -176.817898 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -38.399 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -493.934697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.934697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.998150 (E_RNA) where: Base-Base interactions energy: -318.780 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.325 local terms energy: -174.893245 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -447.658813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.658813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.965360 (E_RNA) where: Base-Base interactions energy: -279.695 where: short stacking energy: -138.955 Base-Backbone interact. energy: -1.192 local terms energy: -167.078443 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -27.474 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -382.475656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.475656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.451018 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -104.058 Base-Backbone interact. energy: -1.220 local terms energy: -153.958714 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -362.942408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.942408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048884 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.417 local terms energy: -142.175963 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -711.440276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.440276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.707916 (E_RNA) where: Base-Base interactions energy: -484.597 where: short stacking energy: -230.216 Base-Backbone interact. energy: -2.092 local terms energy: -225.019571 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -653.830130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.830130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.931958 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -224.634 Base-Backbone interact. energy: -0.622 local terms energy: -227.808898 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -656.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.990857 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -212.352 Base-Backbone interact. energy: -1.124 local terms energy: -222.987548 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -61.241 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -569.090653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214541 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -188.217 Base-Backbone interact. energy: -0.721 local terms energy: -196.238270 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -564.362917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723203 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.435 local terms energy: -205.093983 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -61.350 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -484.107288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345988 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -156.672 Base-Backbone interact. energy: -1.516 local terms energy: -166.869935 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -35.743 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -467.510572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.510572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.690608 (E_RNA) where: Base-Base interactions energy: -293.432 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.468 local terms energy: -173.790257 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -414.023991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.023991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.188202 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -119.098 Base-Backbone interact. energy: -1.504 local terms energy: -152.344918 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -30.663 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -370.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704492 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -114.362 Base-Backbone interact. energy: 1.983 local terms energy: -142.307269 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -19.870 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -363.074377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492488 (E_RNA) where: Base-Base interactions energy: -224.473 where: short stacking energy: -97.374 Base-Backbone interact. energy: 0.240 local terms energy: -146.259970 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. 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: -710.405950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.405950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.597293 (E_RNA) where: Base-Base interactions energy: -473.814 where: short stacking energy: -223.046 Base-Backbone interact. energy: -0.372 local terms energy: -236.411720 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -62.152 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -664.048437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.048437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.079915 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -216.122 Base-Backbone interact. energy: 1.514 local terms energy: -232.182098 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -63.936 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -645.894326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.894326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.178479 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.970 local terms energy: -222.418171 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -60.513 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: 91 Temperature: 1.050000 Total energy: -556.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936844 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -161.312 Base-Backbone interact. energy: 0.088 local terms energy: -202.204022 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -563.254539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481960 (E_RNA) where: Base-Base interactions energy: -356.288 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.672 local terms energy: -206.521904 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -485.771799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.771799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.085427 (E_RNA) where: Base-Base interactions energy: -306.476 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.427 local terms energy: -180.182049 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.079 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -450.080624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.838428 (E_RNA) where: Base-Base interactions energy: -278.610 where: short stacking energy: -130.516 Base-Backbone interact. energy: 5.247 local terms energy: -177.475395 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -360.050516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.299823 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.317 local terms energy: -140.811871 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -12.310 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -398.936283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.107022 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -122.165 Base-Backbone interact. energy: -1.197 local terms energy: -148.055759 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -28.338 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: 91 Temperature: 1.350000 Total energy: -321.170125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.309981 (E_RNA) where: Base-Base interactions energy: -210.791 where: short stacking energy: -90.274 Base-Backbone interact. energy: 4.893 local terms energy: -115.411700 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -702.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.440908 (E_RNA) where: Base-Base interactions energy: -484.464 where: short stacking energy: -219.257 Base-Backbone interact. energy: -1.214 local terms energy: -216.763206 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -55.168 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -664.966632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.966632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.177846 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -225.304 Base-Backbone interact. energy: 1.165 local terms energy: -230.177909 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -67.292 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -633.187146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.187146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.236047 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -210.990 Base-Backbone interact. energy: -1.136 local terms energy: -207.513550 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -61.863 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -528.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276421 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -171.926 Base-Backbone interact. energy: 1.299 local terms energy: -195.346346 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -579.243533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784409 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -181.051 Base-Backbone interact. energy: -0.725 local terms energy: -201.490692 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -51.630 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -500.552133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.552133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578122 (E_RNA) where: Base-Base interactions energy: -307.380 where: short stacking energy: -152.906 Base-Backbone interact. energy: 0.486 local terms energy: -194.684557 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -442.697831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807816 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -110.450 Base-Backbone interact. energy: 0.068 local terms energy: -165.385969 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -18.963 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -390.084574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.084574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627887 (E_RNA) where: Base-Base interactions energy: -245.766 where: short stacking energy: -128.244 Base-Backbone interact. energy: -2.934 local terms energy: -141.928190 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -31.577 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -398.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.605045 (E_RNA) where: Base-Base interactions energy: -241.601 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.818 local terms energy: -156.186857 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -28.656 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -317.934241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.934241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.507072 (E_RNA) where: Base-Base interactions energy: -182.042 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.753 local terms energy: -136.711945 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. 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: -709.323087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.323087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.113742 (E_RNA) where: Base-Base interactions energy: -467.597 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.936 local terms energy: -241.580035 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 0.791 (S_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: 93 Temperature: 0.950000 Total energy: -655.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.846092 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -212.606 Base-Backbone interact. energy: -1.458 local terms energy: -226.211688 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -635.836408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.925723 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -185.308 Base-Backbone interact. energy: -1.072 local terms energy: -230.185617 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -61.328 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -533.178849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846567 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.510 local terms energy: -192.150160 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -46.047 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -537.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809779 (E_RNA) where: Base-Base interactions energy: -345.601 where: short stacking energy: -180.718 Base-Backbone interact. energy: 1.357 local terms energy: -193.565409 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -463.141531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.141531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.961186 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.744 local terms energy: -164.898725 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.456 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -479.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.859196 (E_RNA) where: Base-Base interactions energy: -306.701 where: short stacking energy: -152.598 Base-Backbone interact. energy: 0.986 local terms energy: -174.144537 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -386.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.752421 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -114.427 Base-Backbone interact. energy: -1.994 local terms energy: -140.898140 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -23.446 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -411.004730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.079345 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -111.834 Base-Backbone interact. energy: 1.942 local terms energy: -153.560969 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -351.896237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.332460 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -110.451 Base-Backbone interact. energy: 0.068 local terms energy: -141.501296 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -717.279683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.279683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357433 (E_RNA) where: Base-Base interactions energy: -468.675 where: short stacking energy: -230.810 Base-Backbone interact. energy: -2.025 local terms energy: -246.656889 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -66.365 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -660.199923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.199923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.266855 (E_RNA) where: Base-Base interactions energy: -448.675 where: short stacking energy: -210.619 Base-Backbone interact. energy: -2.743 local terms energy: -208.849173 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -627.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.072510 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -205.712 Base-Backbone interact. energy: -2.092 local terms energy: -225.993808 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.843001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.893417 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.760 local terms energy: -194.154208 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -54.320 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -535.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.610956 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.066 local terms energy: -196.205667 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -39.022 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -485.652580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.796647 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.627 local terms energy: -177.959779 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -477.884710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.884710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.384952 (E_RNA) where: Base-Base interactions energy: -293.793 where: short stacking energy: -139.426 Base-Backbone interact. energy: 2.074 local terms energy: -186.666559 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -418.716258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.716258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.459881 (E_RNA) where: Base-Base interactions energy: -259.394 where: short stacking energy: -118.988 Base-Backbone interact. energy: -1.335 local terms energy: -158.730911 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -20.450 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -411.795726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.795726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.163266 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -115.357 Base-Backbone interact. energy: -1.113 local terms energy: -175.318201 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -28.904 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -349.320538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.775553 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.536 local terms energy: -145.574143 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -706.374615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.374615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.654009 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -216.171 Base-Backbone interact. energy: -1.089 local terms energy: -232.013223 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -63.960 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -675.047725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.047725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.122728 (E_RNA) where: Base-Base interactions energy: -452.982 where: short stacking energy: -200.511 Base-Backbone interact. energy: 5.455 local terms energy: -227.595893 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -624.978341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.978341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.122547 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -217.315 Base-Backbone interact. energy: 2.638 local terms energy: -212.821665 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -64.887 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -581.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626878 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -179.396 Base-Backbone interact. energy: -1.107 local terms energy: -197.694533 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -506.796228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880449 (E_RNA) where: Base-Base interactions energy: -319.379 where: short stacking energy: -127.341 Base-Backbone interact. energy: -1.119 local terms energy: -186.382880 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -34.037 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -508.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276039 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.190 local terms energy: -184.690923 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -41.985 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -471.550785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.550785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.644814 (E_RNA) where: Base-Base interactions energy: -296.260 where: short stacking energy: -148.304 Base-Backbone interact. energy: -1.296 local terms energy: -174.088803 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -398.578870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.578870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.897863 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.782 local terms energy: -158.742577 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -392.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892159 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -111.382 Base-Backbone interact. energy: 2.471 local terms energy: -152.665749 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.824 (S_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: -365.069947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.069947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.849243 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.949 local terms energy: -142.083554 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -20.421 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -705.297999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.297999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.592379 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -218.890 Base-Backbone interact. energy: -1.527 local terms energy: -233.866433 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -667.232112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.232112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.504369 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -203.491 Base-Backbone interact. energy: 1.041 local terms energy: -220.369091 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -609.329227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478369 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -203.606 Base-Backbone interact. energy: -1.413 local terms energy: -206.134546 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -60.071 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863994 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -185.289 Base-Backbone interact. energy: -1.618 local terms energy: -208.500180 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -53.912 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -495.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885700 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -167.292 Base-Backbone interact. energy: 1.078 local terms energy: -177.235700 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -496.316298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.316298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977425 (E_RNA) where: Base-Base interactions energy: -304.143 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.770 local terms energy: -192.064587 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -30.245 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -421.140300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.140300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.862809 (E_RNA) where: Base-Base interactions energy: -261.619 where: short stacking energy: -127.976 Base-Backbone interact. energy: -2.028 local terms energy: -158.215919 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -455.358392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.398600 (E_RNA) where: Base-Base interactions energy: -287.224 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.853 local terms energy: -167.321962 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -368.768435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.768435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.778740 (E_RNA) where: Base-Base interactions energy: -232.378 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.607 local terms energy: -136.794128 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -9.995 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -354.784949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180925 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.794 local terms energy: -135.759197 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -20.741 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -714.704257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.704257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.085964 (E_RNA) where: Base-Base interactions energy: -466.985 where: short stacking energy: -216.627 Base-Backbone interact. energy: -0.986 local terms energy: -247.115733 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -675.625548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.625548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.720114 (E_RNA) where: Base-Base interactions energy: -452.039 where: short stacking energy: -219.683 Base-Backbone interact. energy: -0.265 local terms energy: -223.416499 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -57.896 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -623.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.297278 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -203.153 Base-Backbone interact. energy: -0.786 local terms energy: -218.482039 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -578.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462821 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -183.138 Base-Backbone interact. energy: 0.333 local terms energy: -210.401049 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -500.666660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.666660 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -155.620 Base-Backbone interact. energy: -1.772 local terms energy: -193.476613 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -456.118901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.118901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665970 (E_RNA) where: Base-Base interactions energy: -290.339 where: short stacking energy: -157.116 Base-Backbone interact. energy: -1.815 local terms energy: -164.511910 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.878 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -471.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.548444 (E_RNA) where: Base-Base interactions energy: -282.261 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.423 local terms energy: -188.864445 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -45.129 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -416.462169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.462169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.205788 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -140.215 Base-Backbone interact. energy: -1.436 local terms energy: -149.983452 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -23.720 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -450.363250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.363250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568990 (E_RNA) where: Base-Base interactions energy: -288.668 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.531 local terms energy: -161.370635 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -338.442398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.442398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664734 (E_RNA) where: Base-Base interactions energy: -205.260 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.402 local terms energy: -133.002751 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -16.286 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: 98 Temperature: 0.900000 Total energy: -703.031636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.031636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.371291 (E_RNA) where: Base-Base interactions energy: -479.085 where: short stacking energy: -224.590 Base-Backbone interact. energy: -0.797 local terms energy: -223.489535 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -58.337 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -658.812265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.812265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.940739 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.847 local terms energy: -217.990478 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -51.448 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -599.131446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504938 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.741 local terms energy: -217.864378 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -52.931 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -625.146188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.146188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.257476 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -199.014 Base-Backbone interact. energy: -0.875 local terms energy: -217.096180 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -501.243036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326859 (E_RNA) where: Base-Base interactions energy: -325.945 where: short stacking energy: -166.650 Base-Backbone interact. energy: -1.183 local terms energy: -174.198886 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.443 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -473.060791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.060791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.265413 (E_RNA) where: Base-Base interactions energy: -299.044 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.683 local terms energy: -173.538252 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -452.198628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.198628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.598623 (E_RNA) where: Base-Base interactions energy: -273.364 where: short stacking energy: -109.576 Base-Backbone interact. energy: -1.374 local terms energy: -177.860304 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -395.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295617 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -136.133 Base-Backbone interact. energy: 2.650 local terms energy: -141.447144 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.114 (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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -386.505082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.505082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.559151 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -96.150 Base-Backbone interact. energy: -2.002 local terms energy: -142.844403 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -358.856813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.076378 (E_RNA) where: Base-Base interactions energy: -215.121 where: short stacking energy: -106.189 Base-Backbone interact. energy: 1.936 local terms energy: -145.890813 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -702.069892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.069892 (E_RNA) where: Base-Base interactions energy: -472.838 where: short stacking energy: -217.562 Base-Backbone interact. energy: -1.177 local terms energy: -228.054826 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -653.669338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.669338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.739282 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -193.644 Base-Backbone interact. energy: -1.125 local terms energy: -230.662797 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -57.736 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -628.899059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.899059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.491208 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.269 local terms energy: -229.157387 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -59.680 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -609.404808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623446 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -183.989 Base-Backbone interact. energy: 0.110 local terms energy: -195.486268 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 1.219 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -461.191544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.191544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.321580 (E_RNA) where: Base-Base interactions energy: -283.695 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.403 local terms energy: -177.222648 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -502.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.386038 (E_RNA) where: Base-Base interactions energy: -315.204 where: short stacking energy: -142.570 Base-Backbone interact. energy: -1.764 local terms energy: -185.418812 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -429.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.522735 (E_RNA) where: Base-Base interactions energy: -271.616 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.406 local terms energy: -157.500425 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -403.726518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.726518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495958 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.826 local terms energy: -157.336879 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.769 (S_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: 99 Temperature: 1.300000 Total energy: -379.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259443 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -114.676 Base-Backbone interact. energy: 2.148 local terms energy: -152.005330 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -345.531557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233138 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -109.919 Base-Backbone interact. energy: 0.709 local terms energy: -126.646808 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -15.573 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -691.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.917045 (E_RNA) where: Base-Base interactions energy: -469.723 where: short stacking energy: -213.382 Base-Backbone interact. energy: 1.310 local terms energy: -223.504178 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -55.922 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: 100 Temperature: 0.950000 Total energy: -677.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.850861 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.278 local terms energy: -234.460791 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -66.236 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -625.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.195224 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -201.929 Base-Backbone interact. energy: -0.524 local terms energy: -231.964139 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -55.800 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -630.605700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.605700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.177081 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -195.634 Base-Backbone interact. energy: 0.505 local terms energy: -214.175112 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -57.161 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -506.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786487 (E_RNA) where: Base-Base interactions energy: -315.968 where: short stacking energy: -153.348 Base-Backbone interact. energy: -2.129 local terms energy: -188.689473 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -32.844 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -482.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.852610 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -152.152 Base-Backbone interact. energy: -1.276 local terms energy: -185.181861 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -36.109 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -457.503910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.986590 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.173 local terms energy: -186.573081 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -37.731 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -375.082622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114866 (E_RNA) where: Base-Base interactions energy: -233.864 where: short stacking energy: -111.878 Base-Backbone interact. energy: 1.127 local terms energy: -142.377529 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -355.842868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.842868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.992812 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.819 local terms energy: -127.944616 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -18.670 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: 100 Temperature: 1.350000 Total energy: -368.277913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.277913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.316480 (E_RNA) where: Base-Base interactions energy: -214.468 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.048 local terms energy: -153.800138 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -17.155 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -681.963610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.963610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.946767 (E_RNA) where: Base-Base interactions energy: -462.609 where: short stacking energy: -197.520 Base-Backbone interact. energy: -1.005 local terms energy: -219.332414 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -56.593 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -634.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807521 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -209.226 Base-Backbone interact. energy: 0.518 local terms energy: -227.298563 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -623.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.457836 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -201.552 Base-Backbone interact. energy: 1.738 local terms energy: -223.173816 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -594.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041640 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -177.146 Base-Backbone interact. energy: -1.254 local terms energy: -211.917515 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -495.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.854545 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.824 local terms energy: -174.982498 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -477.384847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.384847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669870 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -152.331 Base-Backbone interact. energy: -1.332 local terms energy: -177.799407 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -39.995 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -460.226773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.226773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.290159 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.700 local terms energy: -163.855803 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -399.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.825357 (E_RNA) where: Base-Base interactions energy: -234.998 where: short stacking energy: -128.074 Base-Backbone interact. energy: -2.765 local terms energy: -162.063204 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -23.022 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -356.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.964481 (E_RNA) where: Base-Base interactions energy: -209.606 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.737 local terms energy: -146.622171 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -9.573 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -395.691758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.691758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.235272 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.914 local terms energy: -154.014296 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -18.374 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -662.773561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.773561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.210040 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -213.462 Base-Backbone interact. energy: 0.190 local terms energy: -231.978444 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -63.102 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -697.138465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.138465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.248884 (E_RNA) where: Base-Base interactions energy: -473.897 where: short stacking energy: -218.050 Base-Backbone interact. energy: -0.454 local terms energy: -222.897632 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -615.117364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.117364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650081 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.847 local terms energy: -209.208134 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -59.706 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -597.215499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349598 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -198.968 Base-Backbone interact. energy: -0.112 local terms energy: -195.235843 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -57.600 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -536.914202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085795 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.080 local terms energy: -197.584298 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -484.176275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519858 (E_RNA) where: Base-Base interactions energy: -306.476 where: short stacking energy: -155.732 Base-Backbone interact. energy: 0.294 local terms energy: -178.337669 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -33.303 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -406.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.662874 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -132.410 Base-Backbone interact. energy: 3.495 local terms energy: -153.322141 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -22.160 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -411.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.241960 (E_RNA) where: Base-Base interactions energy: -253.278 where: short stacking energy: -114.191 Base-Backbone interact. energy: 1.312 local terms energy: -159.275825 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -444.477117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596161 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -117.163 Base-Backbone interact. energy: -1.687 local terms energy: -161.930424 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -324.604146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.604146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068840 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.244 local terms energy: -137.038649 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -668.362517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.362517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.843728 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -212.829 Base-Backbone interact. energy: -0.793 local terms energy: -241.919619 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -690.915085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.915085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.107792 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -222.456 Base-Backbone interact. energy: -1.814 local terms energy: -230.402177 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -65.176 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -623.953182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.953182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.389098 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -207.226 Base-Backbone interact. energy: -1.021 local terms energy: -214.470694 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -61.569 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -605.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017379 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -198.642 Base-Backbone interact. energy: -0.343 local terms energy: -221.519910 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -494.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955304 (E_RNA) where: Base-Base interactions energy: -318.997 where: short stacking energy: -141.072 Base-Backbone interact. energy: 0.498 local terms energy: -176.456665 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -38.835 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -477.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962159 (E_RNA) where: Base-Base interactions energy: -293.946 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.785 local terms energy: -183.231476 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -433.447480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.447480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.649271 (E_RNA) where: Base-Base interactions energy: -258.751 where: short stacking energy: -128.726 Base-Backbone interact. energy: -1.356 local terms energy: -173.541965 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -31.680 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -388.089823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848204 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.401 local terms energy: -142.922552 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -396.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.712609 (E_RNA) where: Base-Base interactions energy: -233.877 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.280 local terms energy: -162.555562 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -353.637815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.637815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.150687 (E_RNA) where: Base-Base interactions energy: -193.769 where: short stacking energy: -95.788 Base-Backbone interact. energy: -0.245 local terms energy: -160.136624 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -689.495163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729518 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -208.742 Base-Backbone interact. energy: -0.994 local terms energy: -221.948727 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -57.939 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -639.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.473314 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -213.674 Base-Backbone interact. energy: -0.270 local terms energy: -221.289595 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -64.634 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -612.229961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667587 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -185.464 Base-Backbone interact. energy: -1.761 local terms energy: -213.360461 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -574.075964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293339 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -195.125 Base-Backbone interact. energy: -1.059 local terms energy: -205.881459 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -504.777317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189454 (E_RNA) where: Base-Base interactions energy: -304.725 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.102 local terms energy: -200.362554 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -42.124 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -451.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165041 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -148.477 Base-Backbone interact. energy: 0.263 local terms energy: -181.756845 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -33.020 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -424.259004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.259004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.890682 (E_RNA) where: Base-Base interactions energy: -273.049 where: short stacking energy: -103.028 Base-Backbone interact. energy: -1.193 local terms energy: -150.649416 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -11.811 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -377.574229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.105185 (E_RNA) where: Base-Base interactions energy: -218.377 where: short stacking energy: -98.286 Base-Backbone interact. energy: -1.086 local terms energy: -158.642143 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -22.088 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -415.348582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.348582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.974704 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.983 local terms energy: -170.604128 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -25.016 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -373.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993529 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -110.840 Base-Backbone interact. energy: 2.369 local terms energy: -148.008174 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. 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: -718.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.543538 (E_RNA) where: Base-Base interactions energy: -488.776 where: short stacking energy: -227.810 Base-Backbone interact. energy: -0.406 local terms energy: -229.361435 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -640.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.349748 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -219.439 Base-Backbone interact. energy: -0.833 local terms energy: -206.205203 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -55.487 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -628.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.660536 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -200.618 Base-Backbone interact. energy: 0.252 local terms energy: -204.308319 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -61.726 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -591.645642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648560 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.824 local terms energy: -226.271422 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -515.832150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896578 (E_RNA) where: Base-Base interactions energy: -315.504 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.314 local terms energy: -200.078764 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -423.387891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.387891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.547747 (E_RNA) where: Base-Base interactions energy: -240.947 where: short stacking energy: -115.034 Base-Backbone interact. energy: 0.885 local terms energy: -183.485484 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -25.833 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -444.164843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.164843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.638817 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -117.278 Base-Backbone interact. energy: -1.045 local terms energy: -164.761845 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -390.584901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.150840 (E_RNA) where: Base-Base interactions energy: -240.284 where: short stacking energy: -115.535 Base-Backbone interact. energy: 1.554 local terms energy: -152.420078 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -22.287 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -379.922767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443554 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.723 local terms energy: -139.896584 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.521 (S_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: 105 Temperature: 1.350000 Total energy: -371.548497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.548497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.123094 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.724 local terms energy: -146.613545 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.575 (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: 106 Temperature: 0.900000 Total energy: -697.614120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.614120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.769876 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -220.314 Base-Backbone interact. energy: -1.447 local terms energy: -225.813700 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -637.348530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.348530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.711168 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -206.530 Base-Backbone interact. energy: -0.424 local terms energy: -225.630055 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -608.263642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526769 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.586 local terms energy: -210.265379 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -56.388 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -568.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266746 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.509 local terms energy: -205.726941 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -49.441 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -509.936478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.936478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150744 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -156.372 Base-Backbone interact. energy: 0.394 local terms energy: -199.952545 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -39.900 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -436.906866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.906866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359915 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.156 local terms energy: -158.756361 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.932 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -398.588072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.588072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.858628 (E_RNA) where: Base-Base interactions energy: -243.742 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.606 local terms energy: -154.510677 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -415.024186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.216551 (E_RNA) where: Base-Base interactions energy: -268.822 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.572 local terms energy: -145.823072 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -20.633 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -381.060391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.060391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.371513 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.373 local terms energy: -164.294643 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -371.007973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.432810 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.916 local terms energy: -144.872772 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -710.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.211771 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -221.834 Base-Backbone interact. energy: -0.735 local terms energy: -230.534246 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -62.539 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -655.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.695356 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.944 local terms energy: -226.693585 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -64.753 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -622.713326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.713326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.856413 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -193.586 Base-Backbone interact. energy: -0.686 local terms energy: -213.060514 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -577.327046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455903 (E_RNA) where: Base-Base interactions energy: -366.321 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.353 local terms energy: -210.781770 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -488.469381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664990 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -131.799 Base-Backbone interact. energy: 1.340 local terms energy: -175.080620 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -28.452 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -481.317352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.317352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381427 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.466 local terms energy: -192.727570 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -415.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.744650 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.776 local terms energy: -159.132182 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -23.889 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -402.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.915068 (E_RNA) where: Base-Base interactions energy: -246.344 where: short stacking energy: -115.037 Base-Backbone interact. energy: 2.520 local terms energy: -159.091366 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -21.536 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -427.877111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.247444 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.803 local terms energy: -158.527546 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -34.692 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: 107 Temperature: 1.350000 Total energy: -360.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.024941 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.451 local terms energy: -139.272538 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -17.703 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -693.419791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.419791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.419791 (E_RNA) where: Base-Base interactions energy: -459.210 where: short stacking energy: -209.566 Base-Backbone interact. energy: -2.461 local terms energy: -231.749144 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -656.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.202227 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -193.371 Base-Backbone interact. energy: -0.976 local terms energy: -223.642503 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -57.958 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -623.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.482631 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.421 local terms energy: -194.615048 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -45.492 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073929 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -192.684 Base-Backbone interact. energy: -0.666 local terms energy: -203.813598 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -526.001033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.134060 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -151.237 Base-Backbone interact. energy: -1.252 local terms energy: -189.301432 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -40.185 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -460.750613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.750613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776822 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.728 local terms energy: -179.040199 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -393.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634303 (E_RNA) where: Base-Base interactions energy: -241.241 where: short stacking energy: -108.512 Base-Backbone interact. energy: 0.022 local terms energy: -152.415887 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -402.189129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.189129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.664766 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.434 local terms energy: -163.813297 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -376.063170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167381 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -111.748 Base-Backbone interact. energy: 0.889 local terms energy: -151.156250 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -388.438794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855625 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.493 local terms energy: -142.413183 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -17.511 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -698.296012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.296012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.551973 (E_RNA) where: Base-Base interactions energy: -472.385 where: short stacking energy: -219.364 Base-Backbone interact. energy: 0.575 local terms energy: -226.741950 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -61.901 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: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -648.846118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.846118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.395579 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -217.884 Base-Backbone interact. energy: -0.300 local terms energy: -228.541362 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -65.497 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -606.630475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811585 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -180.988 Base-Backbone interact. energy: -0.641 local terms energy: -208.001651 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -602.016295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226535 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -183.547 Base-Backbone interact. energy: -1.354 local terms energy: -202.819048 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -514.184291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.184291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232650 (E_RNA) where: Base-Base interactions energy: -322.482 where: short stacking energy: -152.886 Base-Backbone interact. energy: 1.600 local terms energy: -193.350634 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -424.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.422344 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -133.146 Base-Backbone interact. energy: 1.367 local terms energy: -171.522998 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -488.780745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.780745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.650377 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -146.465 Base-Backbone interact. energy: -3.135 local terms energy: -165.354334 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -37.104 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -382.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405749 (E_RNA) where: Base-Base interactions energy: -213.298 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.810 local terms energy: -169.297132 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 1.134 (S_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: 109 Temperature: 1.300000 Total energy: -361.322898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.384945 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -105.333 Base-Backbone interact. energy: -1.054 local terms energy: -144.496168 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -18.252 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -377.432651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123726 (E_RNA) where: Base-Base interactions energy: -251.239 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.020 local terms energy: -126.864607 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -12.734 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -706.561630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.561630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617003 (E_RNA) where: Base-Base interactions energy: -475.547 where: short stacking energy: -220.777 Base-Backbone interact. energy: -2.140 local terms energy: -228.929862 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -65.450 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -644.180564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.180564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.261712 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -208.786 Base-Backbone interact. energy: -0.168 local terms energy: -221.311494 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -629.717153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.717153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.722723 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -196.484 Base-Backbone interact. energy: -1.197 local terms energy: -232.585690 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -601.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752827 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -193.582 Base-Backbone interact. energy: -1.553 local terms energy: -211.556511 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -47.879 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -513.510439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953650 (E_RNA) where: Base-Base interactions energy: -338.866 where: short stacking energy: -163.570 Base-Backbone interact. energy: -1.165 local terms energy: -173.921751 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -451.044742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.136050 (E_RNA) where: Base-Base interactions energy: -283.029 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.463 local terms energy: -167.644885 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -460.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.339868 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.409 local terms energy: -187.022377 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -36.709 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -386.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060717 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -109.905 Base-Backbone interact. energy: -0.237 local terms energy: -169.217590 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -394.813961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000615 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.121 local terms energy: -149.758112 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -31.969 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -351.055633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.227548 (E_RNA) where: Base-Base interactions energy: -203.348 where: short stacking energy: -100.749 Base-Backbone interact. energy: 1.794 local terms energy: -149.673612 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -717.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.737625 (E_RNA) where: Base-Base interactions energy: -491.988 where: short stacking energy: -221.660 Base-Backbone interact. energy: -1.540 local terms energy: -224.209595 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -64.119 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -649.942385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.942385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.482560 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -225.011 Base-Backbone interact. energy: -0.674 local terms energy: -227.284142 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -69.400 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -619.077103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.077103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.147839 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -189.012 Base-Backbone interact. energy: -0.179 local terms energy: -221.115480 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -55.377 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.030144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197902 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.603 local terms energy: -191.999799 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -500.954505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015308 (E_RNA) where: Base-Base interactions energy: -302.796 where: short stacking energy: -147.753 Base-Backbone interact. energy: 0.775 local terms energy: -198.994752 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -42.935 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -478.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.781665 (E_RNA) where: Base-Base interactions energy: -297.320 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.846 local terms energy: -180.616071 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -31.235 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -425.540475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.540475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.023942 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -119.505 Base-Backbone interact. energy: -1.326 local terms energy: -162.955594 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -21.348 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -428.464830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.464830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.736172 (E_RNA) where: Base-Base interactions energy: -274.065 where: short stacking energy: -116.570 Base-Backbone interact. energy: 0.743 local terms energy: -155.414454 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -30.802 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -349.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.379233 (E_RNA) where: Base-Base interactions energy: -199.906 where: short stacking energy: -103.307 Base-Backbone interact. energy: 0.433 local terms energy: -149.907050 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -13.584 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -349.388939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.388939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.521514 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -75.826 Base-Backbone interact. energy: 0.502 local terms energy: -147.791803 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -713.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.926216 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -226.343 Base-Backbone interact. energy: -2.101 local terms energy: -227.241740 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -60.280 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -633.272664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.272664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.595780 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -193.847 Base-Backbone interact. energy: -0.987 local terms energy: -221.597403 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -63.581 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -616.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235365 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.938 local terms energy: -220.352526 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -614.684164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.684164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.938402 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -183.571 Base-Backbone interact. energy: -0.909 local terms energy: -217.853869 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -526.212320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.286268 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -151.604 Base-Backbone interact. energy: 1.658 local terms energy: -190.376188 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -456.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.160209 (E_RNA) where: Base-Base interactions energy: -283.189 where: short stacking energy: -145.622 Base-Backbone interact. energy: 0.004 local terms energy: -172.975275 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.219 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -483.076747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.230765 (E_RNA) where: Base-Base interactions energy: -307.744 where: short stacking energy: -142.669 Base-Backbone interact. energy: -1.098 local terms energy: -174.388860 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -28.351 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -429.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.753179 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -122.833 Base-Backbone interact. energy: 0.100 local terms energy: -164.384848 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -390.048331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.048331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201527 (E_RNA) where: Base-Base interactions energy: -238.646 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.773 local terms energy: -150.782169 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -30.779 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -350.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.019856 (E_RNA) where: Base-Base interactions energy: -193.261 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.052 local terms energy: -157.706606 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -23.748 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -728.188798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.188798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.314109 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -218.707 Base-Backbone interact. energy: -1.172 local terms energy: -218.380687 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -64.554 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -633.226470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.226470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.363750 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -218.694 Base-Backbone interact. energy: -0.077 local terms energy: -215.797193 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -625.002140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.227170 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -215.428 Base-Backbone interact. energy: -0.489 local terms energy: -209.768168 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -59.588 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -621.513451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.513451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.820596 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -198.941 Base-Backbone interact. energy: -2.089 local terms energy: -220.967453 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -59.818 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -499.671192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729898 (E_RNA) where: Base-Base interactions energy: -304.308 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.527 local terms energy: -194.895445 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -459.599526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.599526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.777325 (E_RNA) where: Base-Base interactions energy: -297.354 where: short stacking energy: -136.815 Base-Backbone interact. energy: 0.378 local terms energy: -162.801950 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -464.215518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.358248 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -145.192 Base-Backbone interact. energy: 0.011 local terms energy: -178.190249 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -34.992 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -424.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.283215 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.290 local terms energy: -165.745125 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -403.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.011493 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.782 local terms energy: -171.501767 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -337.253726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.374545 (E_RNA) where: Base-Base interactions energy: -209.594 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.818 local terms energy: -126.962837 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -729.385127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.385127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.945594 (E_RNA) where: Base-Base interactions energy: -496.676 where: short stacking energy: -211.152 Base-Backbone interact. energy: -1.662 local terms energy: -231.607709 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -63.171 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -644.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.987452 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -217.372 Base-Backbone interact. energy: -0.179 local terms energy: -219.314409 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -62.532 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -647.376706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.877055 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -211.102 Base-Backbone interact. energy: -0.172 local terms energy: -233.299729 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -66.550 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -599.914181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939132 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -196.332 Base-Backbone interact. energy: -1.222 local terms energy: -206.796049 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -49.699 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -503.628076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.774521 (E_RNA) where: Base-Base interactions energy: -328.414 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.011 local terms energy: -175.349495 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -464.679378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.169223 (E_RNA) where: Base-Base interactions energy: -289.685 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.455 local terms energy: -175.029382 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -32.437 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: 114 Temperature: 1.200000 Total energy: -429.737451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.737451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.752981 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.598 local terms energy: -172.727131 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -449.164522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.222204 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.136 local terms energy: -183.871827 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -408.617792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.897688 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.575 local terms energy: -154.708816 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.124 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -359.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787257 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.391 local terms energy: -152.399125 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -15.711 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: 115 Temperature: 0.900000 Total energy: -724.206468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.206468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.295947 (E_RNA) where: Base-Base interactions energy: -483.962 where: short stacking energy: -230.173 Base-Backbone interact. energy: -0.928 local terms energy: -239.405661 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -70.381 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -655.332470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.401177 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -204.039 Base-Backbone interact. energy: -1.381 local terms energy: -225.398900 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -651.088627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.088627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.188515 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -218.066 Base-Backbone interact. energy: -0.058 local terms energy: -226.403536 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -622.637002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.637002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.859034 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -209.538 Base-Backbone interact. energy: -0.525 local terms energy: -223.240689 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -65.080 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: 115 Temperature: 1.100000 Total energy: -498.044402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.044402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616390 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -161.163 Base-Backbone interact. energy: 2.198 local terms energy: -181.267244 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -43.121 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -431.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.232908 (E_RNA) where: Base-Base interactions energy: -274.843 where: short stacking energy: -129.228 Base-Backbone interact. energy: 0.488 local terms energy: -157.878089 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -22.586 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -446.134875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.231432 (E_RNA) where: Base-Base interactions energy: -281.750 where: short stacking energy: -134.444 Base-Backbone interact. energy: -2.419 local terms energy: -162.062506 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -29.431 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -433.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.189899 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -119.983 Base-Backbone interact. energy: 0.188 local terms energy: -160.550126 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -380.066426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.066426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124448 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -109.302 Base-Backbone interact. energy: 1.433 local terms energy: -155.442858 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -409.175206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496125 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.771 local terms energy: -143.242452 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -28.152 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -707.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.064736 (E_RNA) where: Base-Base interactions energy: -466.198 where: short stacking energy: -211.446 Base-Backbone interact. energy: -1.296 local terms energy: -239.570945 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -655.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.712043 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -212.469 Base-Backbone interact. energy: -0.649 local terms energy: -233.860119 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -64.983 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -645.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.452854 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -210.493 Base-Backbone interact. energy: -1.177 local terms energy: -219.473995 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.938 (S_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: 116 Temperature: 1.050000 Total energy: -594.338371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797025 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -214.969 Base-Backbone interact. energy: -1.119 local terms energy: -205.215198 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -57.835 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -493.777075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859518 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -149.622 Base-Backbone interact. energy: -1.027 local terms energy: -190.601591 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -418.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.977742 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -130.680 Base-Backbone interact. energy: 0.727 local terms energy: -162.113172 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -416.218049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.218049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.308243 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -129.945 Base-Backbone interact. energy: 0.146 local terms energy: -159.488703 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -411.435315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.650850 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -123.481 Base-Backbone interact. energy: 0.162 local terms energy: -166.842405 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -430.250387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.250387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.154539 (E_RNA) where: Base-Base interactions energy: -258.971 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.533 local terms energy: -171.650769 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -35.354 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -348.116924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.116924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.133870 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.622 local terms energy: -128.837736 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 1.017 (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: 117 Temperature: 0.900000 Total energy: -722.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.006043 (E_RNA) where: Base-Base interactions energy: -493.466 where: short stacking energy: -226.143 Base-Backbone interact. energy: -2.827 local terms energy: -226.713554 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -66.678 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -654.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.682044 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -211.193 Base-Backbone interact. energy: -0.412 local terms energy: -221.571461 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -61.320 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -633.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494567 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -193.269 Base-Backbone interact. energy: 1.166 local terms energy: -216.033227 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -56.607 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -585.908918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003772 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.370 local terms energy: -198.712961 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -499.197773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420971 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.300 local terms energy: -190.365733 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -33.858 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -422.341409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.341409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.479219 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.057 local terms energy: -160.112557 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -407.482372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.482372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.670319 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -111.159 Base-Backbone interact. energy: -1.038 local terms energy: -167.810566 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -27.060 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -389.243210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.243210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.487380 (E_RNA) where: Base-Base interactions energy: -220.309 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.552 local terms energy: -168.626160 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -20.230 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -391.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.090903 (E_RNA) where: Base-Base interactions energy: -253.414 where: short stacking energy: -126.443 Base-Backbone interact. energy: 2.057 local terms energy: -140.733961 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.224 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: 117 Temperature: 1.350000 Total energy: -354.612506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.612506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721492 (E_RNA) where: Base-Base interactions energy: -221.422 where: short stacking energy: -99.088 Base-Backbone interact. energy: 2.160 local terms energy: -135.459473 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -16.738 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -721.650559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.650559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.753850 (E_RNA) where: Base-Base interactions energy: -491.056 where: short stacking energy: -228.774 Base-Backbone interact. energy: -0.850 local terms energy: -229.848309 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -67.942 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: 118 Temperature: 0.950000 Total energy: -666.816393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.816393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.942598 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -228.299 Base-Backbone interact. energy: -0.580 local terms energy: -244.308802 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -70.764 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: 118 Temperature: 1.000000 Total energy: -622.300483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.300483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517901 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -198.293 Base-Backbone interact. energy: 1.258 local terms energy: -203.377715 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -50.264 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -595.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997378 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -186.588 Base-Backbone interact. energy: -0.422 local terms energy: -207.283476 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -501.291285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749166 (E_RNA) where: Base-Base interactions energy: -320.947 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.540 local terms energy: -180.262252 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -457.550093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.550093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943237 (E_RNA) where: Base-Base interactions energy: -291.299 where: short stacking energy: -133.451 Base-Backbone interact. energy: -0.337 local terms energy: -166.307730 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -24.265 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -422.047606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.491172 (E_RNA) where: Base-Base interactions energy: -246.742 where: short stacking energy: -117.034 Base-Backbone interact. energy: 2.157 local terms energy: -177.905849 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -21.152 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -391.942038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.942038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.442081 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -106.359 Base-Backbone interact. energy: 0.244 local terms energy: -154.449331 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -22.080 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -369.693271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.693271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.715675 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.341 local terms energy: -144.306528 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -376.505472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008088 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.664 local terms energy: -164.193183 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -733.791477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.791477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.476418 (E_RNA) where: Base-Base interactions energy: -503.324 where: short stacking energy: -223.849 Base-Backbone interact. energy: -1.003 local terms energy: -230.149474 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -66.949 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -655.369165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.369165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.037204 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -214.703 Base-Backbone interact. energy: 1.585 local terms energy: -236.167048 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -65.906 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -660.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.641558 (E_RNA) where: Base-Base interactions energy: -450.759 where: short stacking energy: -215.918 Base-Backbone interact. energy: 0.322 local terms energy: -210.204525 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -58.559 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -520.528821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629954 (E_RNA) where: Base-Base interactions energy: -321.980 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.607 local terms energy: -198.043073 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -36.954 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -558.326888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405471 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.254 local terms energy: -181.968162 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -43.798 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -483.765616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977899 (E_RNA) where: Base-Base interactions energy: -309.052 where: short stacking energy: -145.860 Base-Backbone interact. energy: -1.388 local terms energy: -173.537864 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -27.335 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -434.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.761823 (E_RNA) where: Base-Base interactions energy: -269.745 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.387 local terms energy: -164.629890 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -34.076 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -423.147912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.318709 (E_RNA) where: Base-Base interactions energy: -248.677 where: short stacking energy: -127.088 Base-Backbone interact. energy: -1.299 local terms energy: -173.342478 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -31.879 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -375.158399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.506762 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.807 local terms energy: -145.503152 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -349.082931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380191 (E_RNA) where: Base-Base interactions energy: -221.506 where: short stacking energy: -103.587 Base-Backbone interact. energy: 5.522 local terms energy: -133.396243 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -17.667 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -717.477725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.477725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.955582 (E_RNA) where: Base-Base interactions energy: -482.848 where: short stacking energy: -214.167 Base-Backbone interact. energy: -1.563 local terms energy: -233.544546 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -63.462 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -645.102755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.102755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455847 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -196.369 Base-Backbone interact. energy: -2.144 local terms energy: -230.131162 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -638.643237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.643237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.976543 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -211.435 Base-Backbone interact. energy: 1.777 local terms energy: -220.389541 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -60.565 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: 120 Temperature: 1.050000 Total energy: -526.771372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026110 (E_RNA) where: Base-Base interactions energy: -322.645 where: short stacking energy: -163.710 Base-Backbone interact. energy: 0.311 local terms energy: -204.692448 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -43.898 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -573.185759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377595 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -184.467 Base-Backbone interact. energy: 2.030 local terms energy: -205.394184 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -51.203 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -491.937680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.937680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.164951 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -147.226 Base-Backbone interact. energy: -2.794 local terms energy: -187.487430 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -36.439 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -424.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.090907 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -131.693 Base-Backbone interact. energy: 0.026 local terms energy: -168.268212 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -24.529 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -380.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.047313 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -104.359 Base-Backbone interact. energy: -1.488 local terms energy: -150.809147 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -392.247113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.610550 (E_RNA) where: Base-Base interactions energy: -243.836 where: short stacking energy: -119.474 Base-Backbone interact. energy: 2.486 local terms energy: -151.260355 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -23.711 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -345.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218626 (E_RNA) where: Base-Base interactions energy: -211.289 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.557 local terms energy: -134.372325 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -8.106 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: 121 Temperature: 0.900000 Total energy: -715.157991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.157991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.938098 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -200.057 Base-Backbone interact. energy: -2.104 local terms energy: -240.423178 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -65.662 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -658.470998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.470998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.989226 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -221.007 Base-Backbone interact. energy: -0.834 local terms energy: -226.159803 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -60.754 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -637.907345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.521002 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -200.250 Base-Backbone interact. energy: -0.535 local terms energy: -220.824446 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -58.818 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.298195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702430 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -191.455 Base-Backbone interact. energy: -0.264 local terms energy: -209.613637 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -57.064 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.900603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.900603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016445 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.890 local terms energy: -172.833575 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -54.231 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -490.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980523 (E_RNA) where: Base-Base interactions energy: -304.149 where: short stacking energy: -148.172 Base-Backbone interact. energy: -1.355 local terms energy: -185.476100 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -28.772 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -425.961050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.961050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.204326 (E_RNA) where: Base-Base interactions energy: -246.558 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.619 local terms energy: -179.026510 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -29.426 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -402.246111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.246111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.418014 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -123.940 Base-Backbone interact. energy: 0.519 local terms energy: -167.191593 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -390.921857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.351207 (E_RNA) where: Base-Base interactions energy: -238.900 where: short stacking energy: -119.411 Base-Backbone interact. energy: 2.369 local terms energy: -154.819899 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -23.790 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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -371.672603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.672603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154780 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -115.844 Base-Backbone interact. energy: -2.161 local terms energy: -131.761287 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. 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: -735.279844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.279844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.361865 (E_RNA) where: Base-Base interactions energy: -503.928 where: short stacking energy: -224.372 Base-Backbone interact. energy: -2.450 local terms energy: -228.983668 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -646.280434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.280434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.817926 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -204.957 Base-Backbone interact. energy: -0.809 local terms energy: -207.359730 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -618.033987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.033987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074166 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -192.801 Base-Backbone interact. energy: -0.090 local terms energy: -229.063709 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -54.400 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -610.837733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945943 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -194.939 Base-Backbone interact. energy: -1.065 local terms energy: -198.565433 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -511.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407082 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.696 local terms energy: -178.174427 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -36.479 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: 122 Temperature: 1.150000 Total energy: -530.251784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366169 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -152.714 Base-Backbone interact. energy: -1.158 local terms energy: -182.489518 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -36.672 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: 122 Temperature: 1.200000 Total energy: -419.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.966950 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -130.690 Base-Backbone interact. energy: 1.371 local terms energy: -180.186135 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -377.474427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.474427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592439 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.842 local terms energy: -149.652601 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -13.569 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -364.029699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.258570 (E_RNA) where: Base-Base interactions energy: -223.262 where: short stacking energy: -97.880 Base-Backbone interact. energy: -1.736 local terms energy: -139.261061 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -355.575969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890012 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -91.679 Base-Backbone interact. energy: 0.953 local terms energy: -133.152808 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -718.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.970256 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -206.663 Base-Backbone interact. energy: -0.166 local terms energy: -241.215660 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -675.677607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.677607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.054065 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -223.679 Base-Backbone interact. energy: -0.854 local terms energy: -233.527210 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -69.231 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -637.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288503 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -210.844 Base-Backbone interact. energy: 0.423 local terms energy: -222.244292 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.913660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246521 (E_RNA) where: Base-Base interactions energy: -388.119 where: short stacking energy: -203.536 Base-Backbone interact. energy: 1.586 local terms energy: -202.712815 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -59.428 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: 123 Temperature: 1.100000 Total energy: -545.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116686 (E_RNA) where: Base-Base interactions energy: -345.417 where: short stacking energy: -182.057 Base-Backbone interact. energy: -0.419 local terms energy: -200.281045 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -539.795010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455566 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -158.072 Base-Backbone interact. energy: -1.112 local terms energy: -184.747109 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -38.240 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -435.582621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.582621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.028266 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.627 local terms energy: -168.461166 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -30.988 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -386.487044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971424 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.371 local terms energy: -148.399344 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -24.650 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -370.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.837478 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.022 local terms energy: -137.888334 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -15.138 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -348.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865361 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.146 local terms energy: -163.578236 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -735.055914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.055914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.535841 (E_RNA) where: Base-Base interactions energy: -492.978 where: short stacking energy: -220.987 Base-Backbone interact. energy: -1.132 local terms energy: -241.426017 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -676.537655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.537655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.184562 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -220.570 Base-Backbone interact. energy: -2.157 local terms energy: -231.104656 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -64.868 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -634.689699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.689699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.760167 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -223.635 Base-Backbone interact. energy: -0.332 local terms energy: -212.474610 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -64.778 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -585.123927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569972 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -172.986 Base-Backbone interact. energy: -1.448 local terms energy: -209.046621 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -42.381 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -573.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572409 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.650 local terms energy: -211.581243 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -515.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970694 (E_RNA) where: Base-Base interactions energy: -327.198 where: short stacking energy: -156.049 Base-Backbone interact. energy: -1.879 local terms energy: -186.893859 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -406.459663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.459663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778971 (E_RNA) where: Base-Base interactions energy: -242.084 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.549 local terms energy: -164.146242 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -378.267968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.267968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148778 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -106.984 Base-Backbone interact. energy: -1.197 local terms energy: -154.880502 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -339.256239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.349171 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.057 local terms energy: -125.574878 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 2.093 (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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -354.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181401 (E_RNA) where: Base-Base interactions energy: -217.743 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.296 local terms energy: -140.141981 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 4.135 (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: 125 Temperature: 0.900000 Total energy: -714.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.048487 (E_RNA) where: Base-Base interactions energy: -486.503 where: short stacking energy: -224.296 Base-Backbone interact. energy: -0.940 local terms energy: -227.606449 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -73.335 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -672.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.737891 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -212.492 Base-Backbone interact. energy: -0.937 local terms energy: -225.925863 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -71.048 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -626.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.526852 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -219.823 Base-Backbone interact. energy: -1.892 local terms energy: -219.032588 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -64.445 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: 125 Temperature: 1.050000 Total energy: -575.625459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877430 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -174.326 Base-Backbone interact. energy: 0.317 local terms energy: -210.991353 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.303 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -586.391590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427360 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -192.501 Base-Backbone interact. energy: -1.066 local terms energy: -199.151076 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -475.897525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.897525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.009268 (E_RNA) where: Base-Base interactions energy: -304.229 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.154 local terms energy: -171.626558 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -23.625 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -416.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.037436 (E_RNA) where: Base-Base interactions energy: -261.700 where: short stacking energy: -122.765 Base-Backbone interact. energy: 0.269 local terms energy: -155.607095 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -20.935 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -387.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584807 (E_RNA) where: Base-Base interactions energy: -218.657 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.254 local terms energy: -168.674534 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -32.550 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: 125 Temperature: 1.300000 Total energy: -363.018664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.301568 (E_RNA) where: Base-Base interactions energy: -190.979 where: short stacking energy: -95.922 Base-Backbone interact. energy: 1.614 local terms energy: -173.936121 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -20.208 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -335.793018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.106998 (E_RNA) where: Base-Base interactions energy: -196.311 where: short stacking energy: -81.056 Base-Backbone interact. energy: 3.090 local terms energy: -143.886232 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -13.733 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -737.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.632245 (E_RNA) where: Base-Base interactions energy: -496.400 where: short stacking energy: -223.286 Base-Backbone interact. energy: -0.249 local terms energy: -240.983132 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -69.294 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -689.913322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.913322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.021724 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -233.599 Base-Backbone interact. energy: -0.650 local terms energy: -236.859810 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -67.513 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -628.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.905716 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -202.571 Base-Backbone interact. energy: 0.980 local terms energy: -215.086223 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.939 (S_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: 126 Temperature: 1.050000 Total energy: -582.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569797 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.056 local terms energy: -218.885080 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -57.913 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -582.106849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310032 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -181.341 Base-Backbone interact. energy: 1.643 local terms energy: -198.322626 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -47.338 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -493.435867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866291 (E_RNA) where: Base-Base interactions energy: -314.836 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.127 local terms energy: -178.903585 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -459.694541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.694541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873018 (E_RNA) where: Base-Base interactions energy: -295.632 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.434 local terms energy: -163.807156 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -31.196 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: 126 Temperature: 1.250000 Total energy: -377.459130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657392 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -114.096 Base-Backbone interact. energy: 0.872 local terms energy: -134.899772 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -20.160 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -371.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085260 (E_RNA) where: Base-Base interactions energy: -221.204 where: short stacking energy: -106.227 Base-Backbone interact. energy: -1.485 local terms energy: -149.395885 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -23.645 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -336.209115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.900151 (E_RNA) where: Base-Base interactions energy: -208.632 where: short stacking energy: -94.983 Base-Backbone interact. energy: -0.271 local terms energy: -128.996615 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 1.691 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -720.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.543703 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -209.328 Base-Backbone interact. energy: -0.791 local terms energy: -235.623434 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -63.134 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -642.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.499065 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -192.177 Base-Backbone interact. energy: -0.472 local terms energy: -218.770826 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -56.471 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -649.410535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.866805 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -196.352 Base-Backbone interact. energy: -0.252 local terms energy: -222.800634 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -62.859 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -597.900573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088306 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -169.558 Base-Backbone interact. energy: -1.044 local terms energy: -210.087650 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -43.279 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.057339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510259 (E_RNA) where: Base-Base interactions energy: -346.400 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.534 local terms energy: -213.575912 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -479.242836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.585043 (E_RNA) where: Base-Base interactions energy: -293.829 where: short stacking energy: -126.124 Base-Backbone interact. energy: -2.105 local terms energy: -183.651584 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -444.889991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.889991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.057496 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -121.244 Base-Backbone interact. energy: 0.580 local terms energy: -168.228138 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -25.346 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -390.224229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.356978 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.262 local terms energy: -161.781829 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -28.547 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -389.055648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.055648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.338357 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -116.141 Base-Backbone interact. energy: -1.920 local terms energy: -165.267842 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -26.923 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -368.034803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250778 (E_RNA) where: Base-Base interactions energy: -241.415 where: short stacking energy: -111.588 Base-Backbone interact. energy: -1.323 local terms energy: -125.512629 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -11.626 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: 128 Temperature: 0.900000 Total energy: -723.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.276492 (E_RNA) where: Base-Base interactions energy: -486.130 where: short stacking energy: -217.927 Base-Backbone interact. energy: -2.223 local terms energy: -236.923435 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -650.510296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.510296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.985953 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -189.902 Base-Backbone interact. energy: -0.970 local terms energy: -231.911429 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -631.174387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.174387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.818546 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -198.615 Base-Backbone interact. energy: -1.456 local terms energy: -210.079464 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -61.611 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: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.215505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424622 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -199.117 Base-Backbone interact. energy: -0.435 local terms energy: -192.749463 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.658 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -533.020581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952450 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.307 local terms energy: -189.619329 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -38.835 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -462.804455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.804455 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -156.664 Base-Backbone interact. energy: 0.969 local terms energy: -181.336964 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.200000 Total energy: -413.354924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.354924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.451693 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -125.635 Base-Backbone interact. energy: 5.569 local terms energy: -162.591848 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -19.072 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -445.098581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.098581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.565151 (E_RNA) where: Base-Base interactions energy: -270.711 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.640 local terms energy: -174.214651 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -30.163 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -379.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.595063 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -106.920 Base-Backbone interact. energy: 0.742 local terms energy: -167.687528 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -346.746835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.746835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.159288 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -108.044 Base-Backbone interact. energy: 1.465 local terms energy: -137.420654 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -11.861 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -729.482861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.482861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.482861 (E_RNA) where: Base-Base interactions energy: -497.154 where: short stacking energy: -213.523 Base-Backbone interact. energy: -1.736 local terms energy: -230.593257 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -621.835305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876837 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -199.449 Base-Backbone interact. energy: -1.042 local terms energy: -222.021580 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -53.685 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -639.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.106866 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -190.734 Base-Backbone interact. energy: -0.142 local terms energy: -222.639973 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -58.052 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -616.089661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.089661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585014 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.475 local terms energy: -220.353342 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -53.204 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.691376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.965938 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -177.693 Base-Backbone interact. energy: 2.770 local terms energy: -196.521447 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -38.786 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -435.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920820 (E_RNA) where: Base-Base interactions energy: -275.114 where: short stacking energy: -143.513 Base-Backbone interact. energy: -1.502 local terms energy: -159.304422 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -32.891 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -446.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.227900 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -124.555 Base-Backbone interact. energy: -0.738 local terms energy: -158.683571 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -29.726 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -413.996959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.996959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163835 (E_RNA) where: Base-Base interactions energy: -257.667 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.972 local terms energy: -156.524869 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -23.721 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -349.140070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.140070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910770 (E_RNA) where: Base-Base interactions energy: -214.480 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.419 local terms energy: -134.012039 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -16.575 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -345.643575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104521 (E_RNA) where: Base-Base interactions energy: -216.293 where: short stacking energy: -87.901 Base-Backbone interact. energy: -1.494 local terms energy: -129.318057 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. 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: -713.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.090090 (E_RNA) where: Base-Base interactions energy: -483.057 where: short stacking energy: -219.570 Base-Backbone interact. energy: -3.206 local terms energy: -227.827525 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: 0.929 (S_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: 130 Temperature: 0.950000 Total energy: -616.971838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.402307 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.968 local terms energy: -208.488813 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -56.383 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -652.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.003592 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -190.545 Base-Backbone interact. energy: 1.844 local terms energy: -220.105330 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -57.676 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -621.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604487 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -197.608 Base-Backbone interact. energy: -0.207 local terms energy: -208.045501 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 1.289 (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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713201 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.941 local terms energy: -189.535937 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -40.974 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -449.086645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191827 (E_RNA) where: Base-Base interactions energy: -272.504 where: short stacking energy: -131.399 Base-Backbone interact. energy: 0.267 local terms energy: -176.954699 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -31.107 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -401.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592118 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.926 local terms energy: -160.084386 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -409.693699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752835 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -116.901 Base-Backbone interact. energy: -1.323 local terms energy: -158.972837 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -356.979531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.184800 (E_RNA) where: Base-Base interactions energy: -222.394 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.645 local terms energy: -134.145845 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -17.012 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -372.774272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.010407 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -103.674 Base-Backbone interact. energy: 1.095 local terms energy: -137.448582 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -11.292 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: 131 Temperature: 0.900000 Total energy: -710.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.406686 (E_RNA) where: Base-Base interactions energy: -478.712 where: short stacking energy: -206.304 Base-Backbone interact. energy: -1.744 local terms energy: -229.950572 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -676.517243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.517243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.963903 (E_RNA) where: Base-Base interactions energy: -466.129 where: short stacking energy: -209.176 Base-Backbone interact. energy: -1.402 local terms energy: -209.432479 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -54.990 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.569904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293913 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -180.501 Base-Backbone interact. energy: -2.076 local terms energy: -213.344562 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -51.475 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -612.474975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.474975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508041 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.313 local terms energy: -210.101409 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -55.581 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -558.290043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.548011 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -175.168 Base-Backbone interact. energy: 0.685 local terms energy: -204.003124 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -479.915554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.915554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193445 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -153.876 Base-Backbone interact. energy: -2.302 local terms energy: -186.184996 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -39.969 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -408.381393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.552042 (E_RNA) where: Base-Base interactions energy: -240.683 where: short stacking energy: -106.532 Base-Backbone interact. energy: -1.546 local terms energy: -166.322955 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -422.911557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.911557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066615 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -108.082 Base-Backbone interact. energy: 1.487 local terms energy: -166.293644 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -376.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.182621 (E_RNA) where: Base-Base interactions energy: -219.816 where: short stacking energy: -91.127 Base-Backbone interact. energy: -0.593 local terms energy: -155.774205 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -366.220641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.901701 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.342 local terms energy: -154.205690 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -717.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.422927 (E_RNA) where: Base-Base interactions energy: -484.276 where: short stacking energy: -224.324 Base-Backbone interact. energy: -0.522 local terms energy: -232.624922 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -673.958217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.958217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.249477 (E_RNA) where: Base-Base interactions energy: -453.589 where: short stacking energy: -202.152 Base-Backbone interact. energy: -0.890 local terms energy: -219.770926 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -54.856 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -586.645487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731695 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -178.242 Base-Backbone interact. energy: -0.822 local terms energy: -209.224376 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -604.556753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969707 (E_RNA) where: Base-Base interactions energy: -392.856 where: short stacking energy: -198.396 Base-Backbone interact. energy: -0.626 local terms energy: -211.487399 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -50.643 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -562.141121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213155 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.230 local terms energy: -198.476134 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -444.984353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.984353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991886 (E_RNA) where: Base-Base interactions energy: -283.283 where: short stacking energy: -136.331 Base-Backbone interact. energy: 0.375 local terms energy: -162.083377 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -24.268 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: 132 Temperature: 1.200000 Total energy: -389.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408386 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.799 local terms energy: -164.335302 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -24.105 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -413.727713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.727713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.772074 (E_RNA) where: Base-Base interactions energy: -256.850 where: short stacking energy: -126.101 Base-Backbone interact. energy: 0.386 local terms energy: -157.308350 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -406.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.714591 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.205 local terms energy: -149.508032 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -19.123 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -389.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313980 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -117.312 Base-Backbone interact. energy: 0.872 local terms energy: -145.846720 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -25.821 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: 133 Temperature: 0.900000 Total energy: -734.173738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.173738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.586896 (E_RNA) where: Base-Base interactions energy: -502.010 where: short stacking energy: -218.309 Base-Backbone interact. energy: -1.078 local terms energy: -231.498593 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -67.763 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -678.826422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.826422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.074856 (E_RNA) where: Base-Base interactions energy: -458.379 where: short stacking energy: -204.425 Base-Backbone interact. energy: -1.898 local terms energy: -218.796974 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -59.387 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -635.325315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.325315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.511407 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -197.993 Base-Backbone interact. energy: -1.509 local terms energy: -221.949181 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -61.931 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -602.269131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317578 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -180.515 Base-Backbone interact. energy: 0.916 local terms energy: -214.585416 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -569.267985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458628 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -166.481 Base-Backbone interact. energy: -1.022 local terms energy: -194.416732 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -496.180525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322683 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -153.792 Base-Backbone interact. energy: -1.257 local terms energy: -178.818515 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -419.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318826 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.127 local terms energy: -169.654076 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -400.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.455752 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -127.794 Base-Backbone interact. energy: 2.043 local terms energy: -155.872721 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -29.933 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -427.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.768642 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -122.312 Base-Backbone interact. energy: -1.038 local terms energy: -166.058917 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -26.437 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -356.324244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.324244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394538 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.506 local terms energy: -143.732100 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -14.082 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -698.185248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.185248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.419461 (E_RNA) where: Base-Base interactions energy: -465.895 where: short stacking energy: -219.790 Base-Backbone interact. energy: -0.613 local terms energy: -231.911071 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -61.608 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -709.666458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.666458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.262499 (E_RNA) where: Base-Base interactions energy: -472.083 where: short stacking energy: -219.712 Base-Backbone interact. energy: -2.205 local terms energy: -235.974995 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -613.678006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.720454 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.929 local terms energy: -197.368550 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354914 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -189.185 Base-Backbone interact. energy: -0.857 local terms energy: -199.509554 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -518.334353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612524 (E_RNA) where: Base-Base interactions energy: -341.495 where: short stacking energy: -140.967 Base-Backbone interact. energy: -1.414 local terms energy: -175.702590 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -27.085 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -545.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.336897 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.665 local terms energy: -198.186076 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -51.011 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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -399.125183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486031 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.568 local terms energy: -169.157350 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -379.281328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.330804 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -99.746 Base-Backbone interact. energy: -1.121 local terms energy: -152.431242 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -370.606713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.606713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.821794 (E_RNA) where: Base-Base interactions energy: -229.038 where: short stacking energy: -109.736 Base-Backbone interact. energy: 4.274 local terms energy: -146.057390 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -15.965 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -354.800287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.598738 (E_RNA) where: Base-Base interactions energy: -213.372 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.657 local terms energy: -141.569295 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -697.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.396120 (E_RNA) where: Base-Base interactions energy: -465.804 where: short stacking energy: -219.434 Base-Backbone interact. energy: -1.324 local terms energy: -230.268152 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -690.356946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.356946 (E_RNA) where: Base-Base interactions energy: -481.325 where: short stacking energy: -210.626 Base-Backbone interact. energy: -3.356 local terms energy: -205.675485 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -627.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.871697 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -199.832 Base-Backbone interact. energy: -0.568 local terms energy: -206.405472 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -56.106 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146753 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.694 local terms energy: -205.260952 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -521.349534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.771515 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.939 local terms energy: -199.497161 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.387 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -545.526649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608403 (E_RNA) where: Base-Base interactions energy: -353.897 where: short stacking energy: -176.060 Base-Backbone interact. energy: 1.258 local terms energy: -192.969689 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -401.344571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.344571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.610475 (E_RNA) where: Base-Base interactions energy: -234.361 where: short stacking energy: -119.770 Base-Backbone interact. energy: 0.149 local terms energy: -167.398855 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -19.580 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -383.966016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.165198 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.053 local terms energy: -145.789100 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -15.473 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -355.992971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.992971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.291219 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -101.196 Base-Backbone interact. energy: 1.502 local terms energy: -128.941359 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -4.174 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -341.341541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.341541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.490003 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.740 local terms energy: -132.377923 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -3.083 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -717.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.663432 (E_RNA) where: Base-Base interactions energy: -482.883 where: short stacking energy: -208.294 Base-Backbone interact. energy: -1.572 local terms energy: -233.208986 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -59.204 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -690.071713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.071713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.300344 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -196.781 Base-Backbone interact. energy: -2.242 local terms energy: -218.517928 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -616.619166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.619166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.056948 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.631 local terms energy: -216.426937 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -48.186 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -575.685537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631976 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -172.847 Base-Backbone interact. energy: -1.059 local terms energy: -187.312550 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.946 (S_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: 136 Temperature: 1.100000 Total energy: -572.395840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506938 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.364 local terms energy: -202.102235 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -53.196 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -485.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713064 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -139.032 Base-Backbone interact. energy: 0.176 local terms energy: -177.924980 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -32.993 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -446.465172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.465172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.476404 (E_RNA) where: Base-Base interactions energy: -277.723 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.978 local terms energy: -167.775484 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -415.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.898770 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -128.915 Base-Backbone interact. energy: -0.508 local terms energy: -165.628918 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -368.814718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.814718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.065025 (E_RNA) where: Base-Base interactions energy: -226.778 where: short stacking energy: -93.457 Base-Backbone interact. energy: -1.367 local terms energy: -140.919854 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -14.731 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -378.667002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.667002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775352 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -112.976 Base-Backbone interact. energy: -1.083 local terms energy: -143.697060 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -18.537 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: 137 Temperature: 0.900000 Total energy: -725.527069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.527069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.564258 (E_RNA) where: Base-Base interactions energy: -484.847 where: short stacking energy: -222.439 Base-Backbone interact. energy: -2.146 local terms energy: -238.570621 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -682.267957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.267957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.315209 (E_RNA) where: Base-Base interactions energy: -467.987 where: short stacking energy: -195.116 Base-Backbone interact. energy: 1.779 local terms energy: -217.107086 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 1.047 (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: 137 Temperature: 1.000000 Total energy: -614.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.341262 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -203.145 Base-Backbone interact. energy: -0.825 local terms energy: -211.322657 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -55.207 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.945114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023207 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -185.109 Base-Backbone interact. energy: -0.620 local terms energy: -197.181755 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -44.975 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -564.023762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174949 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -172.856 Base-Backbone interact. energy: 0.347 local terms energy: -202.256427 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -470.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.345365 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.670 local terms energy: -174.976423 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -481.066160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453562 (E_RNA) where: Base-Base interactions energy: -302.633 where: short stacking energy: -141.937 Base-Backbone interact. energy: 1.411 local terms energy: -180.231326 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.295 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -384.777200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.033895 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.303 local terms energy: -165.436352 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -26.981 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -395.211184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.211184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.474380 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -106.363 Base-Backbone interact. energy: 0.474 local terms energy: -160.153195 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -351.645185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.645185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.847766 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -102.804 Base-Backbone interact. energy: 0.467 local terms energy: -126.524837 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -3.217 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: 138 Temperature: 0.900000 Total energy: -725.512652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.073405 (E_RNA) where: Base-Base interactions energy: -500.621 where: short stacking energy: -205.614 Base-Backbone interact. energy: -0.240 local terms energy: -225.213225 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -66.090 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -700.325556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.325556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.325556 (E_RNA) where: Base-Base interactions energy: -475.038 where: short stacking energy: -211.997 Base-Backbone interact. energy: -1.223 local terms energy: -224.064658 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.000000 Total energy: -617.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.443145 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.599 local terms energy: -211.544466 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -556.566812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627334 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -184.146 Base-Backbone interact. energy: -0.453 local terms energy: -199.923405 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -52.124 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -553.534496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628358 (E_RNA) where: Base-Base interactions energy: -358.823 where: short stacking energy: -159.983 Base-Backbone interact. energy: 0.983 local terms energy: -196.789130 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -49.728 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -473.525814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921553 (E_RNA) where: Base-Base interactions energy: -297.638 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.039 local terms energy: -176.243980 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -30.535 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -489.645649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441539 (E_RNA) where: Base-Base interactions energy: -316.238 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.598 local terms energy: -172.605134 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.894 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -401.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.481551 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -124.299 Base-Backbone interact. energy: -1.954 local terms energy: -133.956558 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 4.313 (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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -389.103282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.550604 (E_RNA) where: Base-Base interactions energy: -237.220 where: short stacking energy: -109.775 Base-Backbone interact. energy: 1.066 local terms energy: -153.396384 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -347.373723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.373723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.212614 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -110.333 Base-Backbone interact. energy: 1.200 local terms energy: -149.627029 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -723.873051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.873051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.073285 (E_RNA) where: Base-Base interactions energy: -509.577 where: short stacking energy: -206.067 Base-Backbone interact. energy: -0.754 local terms energy: -213.743023 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -56.875 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -705.820661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.820661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.902981 (E_RNA) where: Base-Base interactions energy: -502.333 where: short stacking energy: -202.280 Base-Backbone interact. energy: 2.479 local terms energy: -206.048578 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -612.355865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847409 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -197.124 Base-Backbone interact. energy: -1.214 local terms energy: -216.812879 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.747 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -557.844011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218598 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.095 local terms energy: -188.870241 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -538.294805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634039 (E_RNA) where: Base-Base interactions energy: -329.982 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.666 local terms energy: -207.985108 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -44.472 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -512.174908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851994 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.942 local terms energy: -186.250940 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -38.224 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -460.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.689844 (E_RNA) where: Base-Base interactions energy: -279.734 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.309 local terms energy: -180.647277 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -435.407755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.407755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.448808 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -116.568 Base-Backbone interact. energy: 3.092 local terms energy: -180.690529 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -387.686556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.686556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703954 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -105.956 Base-Backbone interact. energy: 0.534 local terms energy: -152.148799 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -27.829 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -350.295470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.757267 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -101.823 Base-Backbone interact. energy: -1.120 local terms energy: -140.958779 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -721.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.724158 (E_RNA) where: Base-Base interactions energy: -507.687 where: short stacking energy: -213.576 Base-Backbone interact. energy: -0.775 local terms energy: -213.261640 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -717.364190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.364190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.833052 (E_RNA) where: Base-Base interactions energy: -480.758 where: short stacking energy: -217.063 Base-Backbone interact. energy: -0.487 local terms energy: -236.587629 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -66.198 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -618.730586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.730586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.861039 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -198.688 Base-Backbone interact. energy: -0.341 local terms energy: -204.501635 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -53.291 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -574.334867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237822 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -178.077 Base-Backbone interact. energy: -1.465 local terms energy: -197.847238 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -56.923 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -514.713818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764122 (E_RNA) where: Base-Base interactions energy: -327.750 where: short stacking energy: -180.283 Base-Backbone interact. energy: -1.160 local terms energy: -185.853993 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -486.636323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992092 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.910 local terms energy: -183.938889 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -33.259 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -417.230241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.230241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.353568 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.999 local terms energy: -156.653624 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -33.644 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -417.500271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887547 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.385 local terms energy: -154.524861 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -22.735 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -364.398815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.398815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.672099 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -102.077 Base-Backbone interact. energy: 0.280 local terms energy: -150.693390 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -373.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911728 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -109.423 Base-Backbone interact. energy: -1.408 local terms energy: -140.013245 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -706.672525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.672525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.882118 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -205.395 Base-Backbone interact. energy: 0.832 local terms energy: -221.512207 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -57.098 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -695.643830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.643830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.844630 (E_RNA) where: Base-Base interactions energy: -468.702 where: short stacking energy: -214.762 Base-Backbone interact. energy: -1.232 local terms energy: -225.911145 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -619.535383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.535383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.614132 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -199.232 Base-Backbone interact. energy: -0.992 local terms energy: -206.036978 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -552.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174682 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.532 local terms energy: -198.271549 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.905 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -507.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276360 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.347 local terms energy: -180.789648 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -468.328499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778499 (E_RNA) where: Base-Base interactions energy: -291.753 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.719 local terms energy: -176.306390 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -30.012 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -403.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.683467 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.758 local terms energy: -153.812324 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -21.485 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: 141 Temperature: 1.250000 Total energy: -409.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.079436 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -102.408 Base-Backbone interact. energy: 0.249 local terms energy: -153.756099 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -381.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.614002 (E_RNA) where: Base-Base interactions energy: -225.082 where: short stacking energy: -107.706 Base-Backbone interact. energy: -1.235 local terms energy: -155.296367 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -378.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.499885 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -95.644 Base-Backbone interact. energy: -1.283 local terms energy: -142.868163 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -710.093986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.128359 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -211.587 Base-Backbone interact. energy: -0.340 local terms energy: -219.819596 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -707.973625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.973625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.432340 (E_RNA) where: Base-Base interactions energy: -483.673 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.035 local terms energy: -224.724835 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -66.786 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379732 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -183.774 Base-Backbone interact. energy: -0.484 local terms energy: -212.069944 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -541.788784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.949744 (E_RNA) where: Base-Base interactions energy: -354.602 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.167 local terms energy: -187.180814 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -568.638442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910819 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -167.827 Base-Backbone interact. energy: -1.507 local terms energy: -208.792764 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -54.454 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -466.317259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992743 (E_RNA) where: Base-Base interactions energy: -295.040 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.380 local terms energy: -171.572872 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.675 (S_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: 142 Temperature: 1.200000 Total energy: -426.967289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.967289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.105750 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -130.768 Base-Backbone interact. energy: -1.210 local terms energy: -168.759320 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -392.457645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.457645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716919 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -104.447 Base-Backbone interact. energy: -3.761 local terms energy: -159.184508 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -13.319 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -369.158894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491473 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.251 local terms energy: -145.459834 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -20.958 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -348.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.852434 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -82.250 Base-Backbone interact. energy: 0.816 local terms energy: -139.858285 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -11.641 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -710.455366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.918248 (E_RNA) where: Base-Base interactions energy: -467.459 where: short stacking energy: -218.837 Base-Backbone interact. energy: -2.368 local terms energy: -241.091296 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -62.774 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -713.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.721856 (E_RNA) where: Base-Base interactions energy: -485.613 where: short stacking energy: -213.654 Base-Backbone interact. energy: -0.105 local terms energy: -228.004360 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -69.061 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -623.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754256 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.814 local terms energy: -226.933686 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -62.577 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -517.646160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.115972 (E_RNA) where: Base-Base interactions energy: -342.719 where: short stacking energy: -167.249 Base-Backbone interact. energy: 1.165 local terms energy: -176.562289 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -44.707 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -517.465601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933452 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -158.021 Base-Backbone interact. energy: -1.157 local terms energy: -200.307045 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -40.953 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: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -487.813289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841115 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.297 local terms energy: -181.618475 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -37.261 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: 143 Temperature: 1.200000 Total energy: -410.773128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.833029 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -131.951 Base-Backbone interact. energy: 0.729 local terms energy: -153.497748 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -28.095 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -405.488136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.488136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.076358 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -126.595 Base-Backbone interact. energy: 0.038 local terms energy: -150.757629 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.588 (S_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: 143 Temperature: 1.300000 Total energy: -364.482915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.682543 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -111.290 Base-Backbone interact. energy: 5.413 local terms energy: -165.517322 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -26.854 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -342.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762980 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -106.879 Base-Backbone interact. energy: 2.327 local terms energy: -139.236718 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. 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: -710.328934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.328934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.501886 (E_RNA) where: Base-Base interactions energy: -481.746 where: short stacking energy: -209.175 Base-Backbone interact. energy: -0.666 local terms energy: -228.090429 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -64.858 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -692.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.257730 (E_RNA) where: Base-Base interactions energy: -464.400 where: short stacking energy: -220.453 Base-Backbone interact. energy: -1.692 local terms energy: -227.165068 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -65.565 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -624.914361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.867946 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -203.818 Base-Backbone interact. energy: -0.985 local terms energy: -221.027017 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -55.697 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -557.769684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993659 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -169.056 Base-Backbone interact. energy: -1.298 local terms energy: -192.204894 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -499.140284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.140284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.203562 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -149.061 Base-Backbone interact. energy: -1.037 local terms energy: -189.684975 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -39.093 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -477.506060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761138 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -145.634 Base-Backbone interact. energy: -1.444 local terms energy: -179.998422 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -433.041349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.041349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.092945 (E_RNA) where: Base-Base interactions energy: -264.821 where: short stacking energy: -136.393 Base-Backbone interact. energy: -1.137 local terms energy: -167.134760 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -397.119688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723352 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.049 local terms energy: -165.992927 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -23.750 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -372.195105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.970079 (E_RNA) where: Base-Base interactions energy: -222.840 where: short stacking energy: -103.372 Base-Backbone interact. energy: -1.259 local terms energy: -148.871670 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.775 (S_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: 144 Temperature: 1.350000 Total energy: -342.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.640034 (E_RNA) where: Base-Base interactions energy: -216.804 where: short stacking energy: -103.533 Base-Backbone interact. energy: 1.321 local terms energy: -127.157190 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -716.143857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.143857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.412535 (E_RNA) where: Base-Base interactions energy: -487.154 where: short stacking energy: -203.762 Base-Backbone interact. energy: 0.492 local terms energy: -229.750540 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -668.044022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.044022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.496061 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -203.049 Base-Backbone interact. energy: -0.812 local terms energy: -231.106909 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -62.777 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: 145 Temperature: 1.000000 Total energy: -619.016537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.016537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.428684 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -197.957 Base-Backbone interact. energy: -0.945 local terms energy: -212.916915 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -529.022103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.022103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331482 (E_RNA) where: Base-Base interactions energy: -335.723 where: short stacking energy: -160.823 Base-Backbone interact. energy: 0.191 local terms energy: -193.799636 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -43.995 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: 145 Temperature: 1.100000 Total energy: -552.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225554 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -190.756 Base-Backbone interact. energy: -1.215 local terms energy: -200.096591 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -57.969 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: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -438.956217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.956217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.024116 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.310 local terms energy: -164.481670 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -456.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.405881 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -135.605 Base-Backbone interact. energy: -2.238 local terms energy: -182.385114 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -377.621104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543174 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -110.727 Base-Backbone interact. energy: -1.416 local terms energy: -147.657248 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -359.456103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.688749 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -105.463 Base-Backbone interact. energy: 2.910 local terms energy: -149.523260 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -349.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.378804 (E_RNA) where: Base-Base interactions energy: -204.413 where: short stacking energy: -104.757 Base-Backbone interact. energy: -1.653 local terms energy: -143.312530 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -24.306 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: 146 Temperature: 0.900000 Total energy: -731.673793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.673793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.266723 (E_RNA) where: Base-Base interactions energy: -496.278 where: short stacking energy: -222.587 Base-Backbone interact. energy: -0.143 local terms energy: -235.846112 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -66.367 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -676.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980159 (E_RNA) where: Base-Base interactions energy: -455.799 where: short stacking energy: -214.784 Base-Backbone interact. energy: -0.275 local terms energy: -220.906912 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -63.380 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -623.782789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.782789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.298813 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -191.903 Base-Backbone interact. energy: -0.051 local terms energy: -223.905334 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -60.004 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -521.693701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344999 (E_RNA) where: Base-Base interactions energy: -328.565 where: short stacking energy: -160.142 Base-Backbone interact. energy: -1.566 local terms energy: -192.213854 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -36.165 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -535.772532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865319 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -164.191 Base-Backbone interact. energy: 0.265 local terms energy: -184.675270 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.917 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: 146 Temperature: 1.150000 Total energy: -473.940009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.051015 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -150.605 Base-Backbone interact. energy: -2.381 local terms energy: -163.961048 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -385.448722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.574593 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -118.027 Base-Backbone interact. energy: 0.852 local terms energy: -162.070644 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -426.189924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.297146 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.872 local terms energy: -156.296570 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -358.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068970 (E_RNA) where: Base-Base interactions energy: -210.825 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.440 local terms energy: -148.803873 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -342.229195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.229195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.307111 (E_RNA) where: Base-Base interactions energy: -198.441 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.208 local terms energy: -143.658346 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -726.785332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.838888 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -209.318 Base-Backbone interact. energy: -1.444 local terms energy: -237.018740 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -672.215036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.215036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.497936 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -213.748 Base-Backbone interact. energy: -1.260 local terms energy: -217.015049 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -61.061 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -614.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512498 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -204.532 Base-Backbone interact. energy: -0.072 local terms energy: -214.457918 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -529.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468310 (E_RNA) where: Base-Base interactions energy: -338.494 where: short stacking energy: -174.481 Base-Backbone interact. energy: 0.064 local terms energy: -191.038450 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -529.062202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.347981 (E_RNA) where: Base-Base interactions energy: -327.371 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.131 local terms energy: -201.846392 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -48.407 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -461.341497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.341497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.667545 (E_RNA) where: Base-Base interactions energy: -298.834 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.996 local terms energy: -161.837389 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -28.027 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -409.358967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.358967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.767966 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -134.667 Base-Backbone interact. energy: 0.996 local terms energy: -142.153845 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -20.156 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -374.666821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.666821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982457 (E_RNA) where: Base-Base interactions energy: -219.687 where: short stacking energy: -108.001 Base-Backbone interact. energy: -1.256 local terms energy: -154.038777 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -17.214 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -411.414546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.816640 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.985 local terms energy: -139.193469 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -25.432 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: 147 Temperature: 1.350000 Total energy: -357.127388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.127388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370822 (E_RNA) where: Base-Base interactions energy: -209.675 where: short stacking energy: -111.431 Base-Backbone interact. energy: 0.801 local terms energy: -148.497190 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -21.495 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -701.913644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.913644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.353756 (E_RNA) where: Base-Base interactions energy: -473.950 where: short stacking energy: -228.657 Base-Backbone interact. energy: -0.541 local terms energy: -227.862697 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -66.174 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -717.844171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.844171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.542873 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -212.955 Base-Backbone interact. energy: -1.250 local terms energy: -231.529776 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -66.044 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -623.674507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.560565 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -205.276 Base-Backbone interact. energy: -0.728 local terms energy: -220.865151 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -57.006 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -523.879629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081855 (E_RNA) where: Base-Base interactions energy: -328.752 where: short stacking energy: -157.823 Base-Backbone interact. energy: 3.104 local terms energy: -198.433808 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -534.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955821 (E_RNA) where: Base-Base interactions energy: -341.666 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.940 local terms energy: -192.349803 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -467.929704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.071484 (E_RNA) where: Base-Base interactions energy: -289.150 where: short stacking energy: -139.542 Base-Backbone interact. energy: -1.029 local terms energy: -177.893098 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -424.139115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.139115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.275333 (E_RNA) where: Base-Base interactions energy: -276.261 where: short stacking energy: -128.568 Base-Backbone interact. energy: 1.077 local terms energy: -149.091868 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -26.696 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -417.966751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.966751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.232016 (E_RNA) where: Base-Base interactions energy: -248.745 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.598 local terms energy: -168.889877 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -399.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.835884 (E_RNA) where: Base-Base interactions energy: -272.444 where: short stacking energy: -129.829 Base-Backbone interact. energy: 0.048 local terms energy: -127.440681 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -337.615335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.771623 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.464 local terms energy: -120.743906 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -18.752 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -710.036831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.036831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.077838 (E_RNA) where: Base-Base interactions energy: -461.700 where: short stacking energy: -219.012 Base-Backbone interact. energy: 0.493 local terms energy: -248.871498 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -706.244787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560612 (E_RNA) where: Base-Base interactions energy: -481.539 where: short stacking energy: -205.424 Base-Backbone interact. energy: -1.105 local terms energy: -223.916756 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -61.943 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -614.295054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.295054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.356944 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -193.673 Base-Backbone interact. energy: 0.267 local terms energy: -214.686876 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -60.337 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -529.645977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.709781 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -173.804 Base-Backbone interact. energy: 0.054 local terms energy: -180.085863 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -522.188623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.554733 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.516 local terms energy: -190.136426 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -38.882 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -430.095346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.095346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360299 (E_RNA) where: Base-Base interactions energy: -267.755 where: short stacking energy: -124.813 Base-Backbone interact. energy: -1.391 local terms energy: -161.214695 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -426.776848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.776848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739134 (E_RNA) where: Base-Base interactions energy: -276.642 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.671 local terms energy: -150.426488 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -393.791900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.791900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.898981 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -106.539 Base-Backbone interact. energy: 0.953 local terms energy: -133.729903 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -452.655177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.655177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773358 (E_RNA) where: Base-Base interactions energy: -287.893 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.980 local terms energy: -163.899930 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -25.127 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -362.625721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.625721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067134 (E_RNA) where: Base-Base interactions energy: -210.220 where: short stacking energy: -103.275 Base-Backbone interact. energy: 0.661 local terms energy: -153.508503 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -697.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.300509 (E_RNA) where: Base-Base interactions energy: -471.233 where: short stacking energy: -224.535 Base-Backbone interact. energy: -0.545 local terms energy: -225.522496 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -64.269 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -718.857818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.857818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.783363 (E_RNA) where: Base-Base interactions energy: -498.499 where: short stacking energy: -196.228 Base-Backbone interact. energy: -1.179 local terms energy: -220.105414 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -56.573 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -637.536168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.536168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.994576 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -208.916 Base-Backbone interact. energy: -0.632 local terms energy: -223.202152 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -65.493 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -549.639914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386501 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.119 local terms energy: -203.366959 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -514.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.522034 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -145.819 Base-Backbone interact. energy: -1.922 local terms energy: -198.484251 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 1.639 (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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -443.885471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.083466 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.437 local terms energy: -177.796600 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -37.045 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: 150 Temperature: 1.200000 Total energy: -389.806622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.912089 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.062 local terms energy: -163.373739 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -23.855 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -404.988684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.988684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678695 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -129.017 Base-Backbone interact. energy: -1.329 local terms energy: -153.676098 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -25.068 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -432.536424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.536424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.789436 (E_RNA) where: Base-Base interactions energy: -285.035 where: short stacking energy: -124.351 Base-Backbone interact. energy: 0.007 local terms energy: -147.761477 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -26.875 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -351.908660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.908660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456796 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.927 local terms energy: -144.821308 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -17.545 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -704.472000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.472000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.656332 (E_RNA) where: Base-Base interactions energy: -483.035 where: short stacking energy: -226.809 Base-Backbone interact. energy: -0.430 local terms energy: -221.191000 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -58.582 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: 151 Temperature: 0.950000 Total energy: -724.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.059709 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -208.184 Base-Backbone interact. energy: -2.243 local terms energy: -222.412526 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -59.152 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.649810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682141 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.277 local terms energy: -208.115535 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.516 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -536.995646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807509 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.730 local terms energy: -188.656622 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.812 (S_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: 151 Temperature: 1.100000 Total energy: -537.526455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561898 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.035 local terms energy: -194.088474 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.202 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -440.811358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.811358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.386692 (E_RNA) where: Base-Base interactions energy: -277.283 where: short stacking energy: -141.176 Base-Backbone interact. energy: -1.315 local terms energy: -162.788529 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.575 (S_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: -415.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.224881 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -122.198 Base-Backbone interact. energy: -1.400 local terms energy: -153.640244 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -408.325827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.325827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.772526 (E_RNA) where: Base-Base interactions energy: -252.768 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.053 local terms energy: -155.950740 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -24.007 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -423.805704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.805704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.934407 (E_RNA) where: Base-Base interactions energy: -263.250 where: short stacking energy: -119.885 Base-Backbone interact. energy: -1.251 local terms energy: -159.432976 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -21.626 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -341.661003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.080160 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.581 local terms energy: -138.811297 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -16.628 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -737.425355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.425355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.614747 (E_RNA) where: Base-Base interactions energy: -508.759 where: short stacking energy: -202.303 Base-Backbone interact. energy: -2.095 local terms energy: -226.761283 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -63.385 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -694.543426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.543426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.581150 (E_RNA) where: Base-Base interactions energy: -461.298 where: short stacking energy: -221.207 Base-Backbone interact. energy: -0.854 local terms energy: -232.428951 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -621.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.624343 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -212.015 Base-Backbone interact. energy: 0.543 local terms energy: -213.150008 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -57.474 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -564.020842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103644 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -175.318 Base-Backbone interact. energy: -1.103 local terms energy: -203.951300 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -518.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.251776 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -159.759 Base-Backbone interact. energy: 0.221 local terms energy: -185.366030 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -43.123 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: 152 Temperature: 1.150000 Total energy: -464.730738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.311207 (E_RNA) where: Base-Base interactions energy: -293.545 where: short stacking energy: -139.518 Base-Backbone interact. energy: 2.840 local terms energy: -174.606665 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -31.761 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -443.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.614010 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.654 local terms energy: -144.066665 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -27.530 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -402.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.280311 (E_RNA) where: Base-Base interactions energy: -244.972 where: short stacking energy: -112.745 Base-Backbone interact. energy: 0.846 local terms energy: -159.154131 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -20.358 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -376.672621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174661 (E_RNA) where: Base-Base interactions energy: -240.699 where: short stacking energy: -117.488 Base-Backbone interact. energy: -1.040 local terms energy: -135.435227 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -15.227 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -387.659409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.350963 (E_RNA) where: Base-Base interactions energy: -246.802 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.857 local terms energy: -140.691784 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -24.069 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -733.274026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.615255 (E_RNA) where: Base-Base interactions energy: -512.589 where: short stacking energy: -215.902 Base-Backbone interact. energy: 0.199 local terms energy: -221.225352 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -60.635 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -680.067004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.067004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.144517 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -219.759 Base-Backbone interact. energy: 0.299 local terms energy: -227.746960 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -66.147 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -626.574729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.574729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.799610 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -200.215 Base-Backbone interact. energy: -0.534 local terms energy: -224.365645 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -59.455 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -544.640468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264967 (E_RNA) where: Base-Base interactions energy: -342.193 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.529 local terms energy: -202.543261 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -489.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926090 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.825 local terms energy: -178.768794 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -43.058 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -459.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413665 (E_RNA) where: Base-Base interactions energy: -286.348 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.497 local terms energy: -171.569086 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.299 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -413.645374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.645374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.155921 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -120.119 Base-Backbone interact. energy: -1.112 local terms energy: -165.757056 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -23.864 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -451.107851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.107851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.453038 (E_RNA) where: Base-Base interactions energy: -277.371 where: short stacking energy: -127.377 Base-Backbone interact. energy: 1.521 local terms energy: -175.602566 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -27.759 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -374.525355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.525355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.835460 (E_RNA) where: Base-Base interactions energy: -228.578 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.382 local terms energy: -145.876095 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -357.049472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.054049 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.737 local terms energy: -133.996476 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -742.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.810895 (E_RNA) where: Base-Base interactions energy: -507.166 where: short stacking energy: -221.284 Base-Backbone interact. energy: -1.458 local terms energy: -234.186451 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -62.935 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -689.028028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.028028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.053038 (E_RNA) where: Base-Base interactions energy: -457.950 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.731 local terms energy: -230.371760 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463097 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -191.913 Base-Backbone interact. energy: -1.349 local terms energy: -217.787618 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -61.538 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -603.035266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.187248 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.194 local terms energy: -221.250009 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -507.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973103 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -177.153 Base-Backbone interact. energy: -1.173 local terms energy: -181.661992 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -43.436 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -445.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.453108 (E_RNA) where: Base-Base interactions energy: -275.137 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.428 local terms energy: -170.887688 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -34.527 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -422.344945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.811947 (E_RNA) where: Base-Base interactions energy: -248.384 where: short stacking energy: -113.858 Base-Backbone interact. energy: 0.300 local terms energy: -174.728536 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -24.968 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -403.371796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.784942 (E_RNA) where: Base-Base interactions energy: -247.830 where: short stacking energy: -117.201 Base-Backbone interact. energy: -1.497 local terms energy: -154.458567 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -18.825 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -359.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324493 (E_RNA) where: Base-Base interactions energy: -208.704 where: short stacking energy: -100.598 Base-Backbone interact. energy: -1.102 local terms energy: -149.518333 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -15.902 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -385.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.570925 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.744 local terms energy: -157.873560 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -738.177755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.177755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.616549 (E_RNA) where: Base-Base interactions energy: -513.284 where: short stacking energy: -218.294 Base-Backbone interact. energy: -1.207 local terms energy: -224.125398 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -61.266 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -717.683744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.683744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.797589 (E_RNA) where: Base-Base interactions energy: -481.672 where: short stacking energy: -221.561 Base-Backbone interact. energy: -0.768 local terms energy: -235.357583 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.707007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832888 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -197.895 Base-Backbone interact. energy: -0.596 local terms energy: -202.019611 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -602.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884981 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -190.639 Base-Backbone interact. energy: -0.570 local terms energy: -197.398950 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -55.127 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -477.623092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.623092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646958 (E_RNA) where: Base-Base interactions energy: -289.776 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.975 local terms energy: -186.895541 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -33.704 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -460.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994422 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -143.622 Base-Backbone interact. energy: 0.234 local terms energy: -163.374202 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -427.081621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.081621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.210622 (E_RNA) where: Base-Base interactions energy: -276.990 where: short stacking energy: -107.596 Base-Backbone interact. energy: 1.845 local terms energy: -152.066040 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -397.590163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.590163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961433 (E_RNA) where: Base-Base interactions energy: -249.028 where: short stacking energy: -113.365 Base-Backbone interact. energy: 2.380 local terms energy: -151.313983 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -355.767199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.414952 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -105.203 Base-Backbone interact. energy: -1.979 local terms energy: -146.444598 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -17.408 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -366.332130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547353 (E_RNA) where: Base-Base interactions energy: -222.206 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.638 local terms energy: -143.703289 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -16.239 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -745.939631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.939631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.101854 (E_RNA) where: Base-Base interactions energy: -517.675 where: short stacking energy: -221.991 Base-Backbone interact. energy: -0.169 local terms energy: -228.258178 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -60.193 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -702.063365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.063365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.122569 (E_RNA) where: Base-Base interactions energy: -484.410 where: short stacking energy: -211.195 Base-Backbone interact. energy: -1.732 local terms energy: -215.980537 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -60.201 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377933 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -203.920 Base-Backbone interact. energy: 0.074 local terms energy: -214.529851 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -62.223 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.107152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.359851 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -191.663 Base-Backbone interact. energy: -1.841 local terms energy: -207.634506 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -497.605463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.605463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.040954 (E_RNA) where: Base-Base interactions energy: -309.775 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.711 local terms energy: -188.976867 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -488.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.925755 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -148.098 Base-Backbone interact. energy: 0.182 local terms energy: -183.243625 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.381 (S_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: 156 Temperature: 1.200000 Total energy: -400.316917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.353244 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.439 local terms energy: -160.152193 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -33.484 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -427.153103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.567729 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -118.479 Base-Backbone interact. energy: -1.361 local terms energy: -145.549925 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -27.084 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -364.258180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.412308 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -112.824 Base-Backbone interact. energy: -1.302 local terms energy: -137.925949 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -325.186775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.186775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149457 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.162 local terms energy: -128.838350 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. 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: -730.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.506232 (E_RNA) where: Base-Base interactions energy: -496.830 where: short stacking energy: -216.008 Base-Backbone interact. energy: -0.800 local terms energy: -232.876078 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -63.352 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -711.574423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.574423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.666544 (E_RNA) where: Base-Base interactions energy: -490.536 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.240 local terms energy: -220.891055 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -604.974146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162589 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -202.314 Base-Backbone interact. energy: -0.621 local terms energy: -209.298373 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -53.862 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -569.362027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568183 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -181.424 Base-Backbone interact. energy: -1.436 local terms energy: -194.344451 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -46.347 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -526.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734508 (E_RNA) where: Base-Base interactions energy: -336.855 where: short stacking energy: -145.043 Base-Backbone interact. energy: -1.081 local terms energy: -188.797937 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -493.314357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509392 (E_RNA) where: Base-Base interactions energy: -318.000 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.332 local terms energy: -175.176722 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -445.655220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.655220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.890300 (E_RNA) where: Base-Base interactions energy: -273.197 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.237 local terms energy: -172.456192 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -28.137 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -446.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.518888 (E_RNA) where: Base-Base interactions energy: -276.001 where: short stacking energy: -116.494 Base-Backbone interact. energy: 0.037 local terms energy: -170.555165 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -23.934 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -375.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058785 (E_RNA) where: Base-Base interactions energy: -214.213 where: short stacking energy: -105.498 Base-Backbone interact. energy: 1.266 local terms energy: -163.112393 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -19.418 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -334.221498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.221498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275823 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -89.773 Base-Backbone interact. energy: 0.410 local terms energy: -141.239111 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -14.900 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -727.331803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.331803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806807 (E_RNA) where: Base-Base interactions energy: -504.371 where: short stacking energy: -210.373 Base-Backbone interact. energy: 0.332 local terms energy: -223.767828 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -63.887 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -691.669047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.669047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.877157 (E_RNA) where: Base-Base interactions energy: -471.445 where: short stacking energy: -211.453 Base-Backbone interact. energy: -1.166 local terms energy: -219.266157 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -625.854751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.854751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.579527 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.789 local terms energy: -234.628552 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -66.906 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -564.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058122 (E_RNA) where: Base-Base interactions energy: -364.760 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.703 local terms energy: -199.595215 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -55.369 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.411253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.411253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298965 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.387 local terms energy: -181.657099 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -460.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.620819 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -134.163 Base-Backbone interact. energy: 1.379 local terms energy: -164.536479 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -30.761 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -424.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499510 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.642 local terms energy: -154.757118 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -22.125 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: 158 Temperature: 1.250000 Total energy: -428.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.976009 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -135.386 Base-Backbone interact. energy: -1.832 local terms energy: -163.992497 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -354.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.212155 (E_RNA) where: Base-Base interactions energy: -202.879 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.081 local terms energy: -151.252302 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -17.279 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -320.794313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.794313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.221615 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -99.916 Base-Backbone interact. energy: 1.306 local terms energy: -134.258358 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -726.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.839975 (E_RNA) where: Base-Base interactions energy: -492.916 where: short stacking energy: -199.392 Base-Backbone interact. energy: -1.173 local terms energy: -232.751488 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -58.498 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -700.305314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.305314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.702719 (E_RNA) where: Base-Base interactions energy: -468.899 where: short stacking energy: -218.875 Base-Backbone interact. energy: -1.436 local terms energy: -230.367200 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -60.785 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -636.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.927863 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -205.816 Base-Backbone interact. energy: -0.279 local terms energy: -225.453342 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -62.767 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.202033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723925 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -170.330 Base-Backbone interact. energy: 0.269 local terms energy: -209.186207 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -50.340 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -520.998955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.241477 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.222 local terms energy: -175.311937 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -479.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.584248 (E_RNA) where: Base-Base interactions energy: -316.593 where: short stacking energy: -140.023 Base-Backbone interact. energy: 1.512 local terms energy: -164.503007 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -427.257775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.844114 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.328 local terms energy: -171.608491 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -31.928 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -419.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.096743 (E_RNA) where: Base-Base interactions energy: -258.797 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.507 local terms energy: -160.793147 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -22.460 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: 159 Temperature: 1.300000 Total energy: -394.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474703 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -117.080 Base-Backbone interact. energy: 1.083 local terms energy: -154.250069 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -29.370 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -327.204881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.556823 (E_RNA) where: Base-Base interactions energy: -182.206 where: short stacking energy: -95.738 Base-Backbone interact. energy: -1.411 local terms energy: -144.939350 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -753.292102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.292102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.407320 (E_RNA) where: Base-Base interactions energy: -514.578 where: short stacking energy: -224.319 Base-Backbone interact. energy: -0.384 local terms energy: -238.445536 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -671.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.608759 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -203.326 Base-Backbone interact. energy: -1.244 local terms energy: -222.494370 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -578.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287766 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -189.345 Base-Backbone interact. energy: -1.238 local terms energy: -202.376107 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -56.023 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -604.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691001 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -202.302 Base-Backbone interact. energy: -0.410 local terms energy: -214.657961 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -494.125319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740782 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -135.076 Base-Backbone interact. energy: -1.006 local terms energy: -180.973414 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -25.053 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -503.759948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.435111 (E_RNA) where: Base-Base interactions energy: -314.846 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.583 local terms energy: -190.172520 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.675 (S_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: 160 Temperature: 1.200000 Total energy: -482.752239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.752239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.051358 (E_RNA) where: Base-Base interactions energy: -304.194 where: short stacking energy: -136.958 Base-Backbone interact. energy: 0.062 local terms energy: -178.919525 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -416.757630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.757630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.130470 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -132.291 Base-Backbone interact. energy: -1.015 local terms energy: -154.171058 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -30.992 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -353.028285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310779 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -103.988 Base-Backbone interact. energy: -1.833 local terms energy: -149.084476 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -12.295 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -339.479795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679893 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -114.016 Base-Backbone interact. energy: 3.444 local terms energy: -116.610156 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -16.013 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: 161 Temperature: 0.900000 Total energy: -740.984128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.984128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.218904 (E_RNA) where: Base-Base interactions energy: -507.501 where: short stacking energy: -206.528 Base-Backbone interact. energy: -1.593 local terms energy: -232.125527 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -61.011 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -705.626813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.626813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.643348 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -214.168 Base-Backbone interact. energy: -0.846 local terms energy: -232.767252 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -60.626 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -591.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195336 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -196.810 Base-Backbone interact. energy: -0.750 local terms energy: -218.126893 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -56.408 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -542.188183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355591 (E_RNA) where: Base-Base interactions energy: -340.470 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.204 local terms energy: -201.681685 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -46.823 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -603.948835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027752 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -202.637 Base-Backbone interact. energy: 0.099 local terms energy: -216.058612 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -57.423 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -506.759011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499232 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -155.547 Base-Backbone interact. energy: -1.590 local terms energy: -186.336469 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.740 (S_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: 161 Temperature: 1.200000 Total energy: -479.704136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028782 (E_RNA) where: Base-Base interactions energy: -300.639 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.724 local terms energy: -178.665985 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -39.915 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -442.139800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.139800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558179 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -126.116 Base-Backbone interact. energy: 0.438 local terms energy: -167.026933 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -382.628103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.184984 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.943 local terms energy: -156.383216 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -356.783286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.783286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304812 (E_RNA) where: Base-Base interactions energy: -228.931 where: short stacking energy: -99.740 Base-Backbone interact. energy: 2.073 local terms energy: -130.446760 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -24.889 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: 162 Temperature: 0.900000 Total energy: -735.040573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.040573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416519 (E_RNA) where: Base-Base interactions energy: -513.538 where: short stacking energy: -207.691 Base-Backbone interact. energy: -0.532 local terms energy: -221.346432 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -709.821248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.821248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.196931 (E_RNA) where: Base-Base interactions energy: -471.608 where: short stacking energy: -232.064 Base-Backbone interact. energy: -0.016 local terms energy: -238.573169 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -546.021527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707976 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -184.131 Base-Backbone interact. energy: -0.439 local terms energy: -206.816002 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -52.651 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -528.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325554 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -158.769 Base-Backbone interact. energy: -1.187 local terms energy: -196.893583 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -556.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913173 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.037 local terms energy: -198.463773 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -41.316 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -475.335061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.461191 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.622 local terms energy: -166.437457 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -458.830103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.393928 (E_RNA) where: Base-Base interactions energy: -272.580 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.334 local terms energy: -186.479894 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -31.359 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -425.503420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.503420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.014932 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -118.179 Base-Backbone interact. energy: -1.171 local terms energy: -157.393192 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -19.616 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -358.411629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.411629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873495 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.018 local terms energy: -146.930205 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 2.462 (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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -389.465601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.465601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.800983 (E_RNA) where: Base-Base interactions energy: -246.073 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.879 local terms energy: -142.849464 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -735.180758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.180758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.621295 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -211.269 Base-Backbone interact. energy: -1.860 local terms energy: -217.576041 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -696.092098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.092098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.384698 (E_RNA) where: Base-Base interactions energy: -462.602 where: short stacking energy: -215.822 Base-Backbone interact. energy: -1.035 local terms energy: -232.747550 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -64.378 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -551.657370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807234 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -157.385 Base-Backbone interact. energy: -1.482 local terms energy: -192.073856 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -38.653 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: 163 Temperature: 1.050000 Total energy: -559.116575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368943 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.343 local terms energy: -199.630804 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.819 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -570.904878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160895 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.870 local terms energy: -199.220065 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -465.602308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.602308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.211033 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.201 local terms energy: -177.956785 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -31.788 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -429.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.123709 (E_RNA) where: Base-Base interactions energy: -258.688 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.847 local terms energy: -169.589060 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -31.748 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -383.994539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.994539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195621 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -97.879 Base-Backbone interact. energy: -1.197 local terms energy: -156.316712 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -426.950752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.950752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.010366 (E_RNA) where: Base-Base interactions energy: -263.164 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.863 local terms energy: -162.983773 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -33.054 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -353.891875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.544091 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -100.689 Base-Backbone interact. energy: 0.421 local terms energy: -136.398923 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -12.275 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -745.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.352368 (E_RNA) where: Base-Base interactions energy: -514.562 where: short stacking energy: -217.188 Base-Backbone interact. energy: -0.497 local terms energy: -230.293254 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -63.064 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -694.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.194637 (E_RNA) where: Base-Base interactions energy: -479.412 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.359 local terms energy: -215.423238 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -58.132 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -571.832928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832928 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -184.995 Base-Backbone interact. energy: -0.726 local terms energy: -203.279247 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.050000 Total energy: -546.127262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362857 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -165.257 Base-Backbone interact. energy: -1.269 local terms energy: -196.760864 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -47.924 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -550.772673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.772673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907368 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -187.057 Base-Backbone interact. energy: 1.444 local terms energy: -184.233010 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -43.682 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -497.181919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.181919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546861 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.178 local terms energy: -179.449703 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -33.915 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -442.808825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.808825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.184546 (E_RNA) where: Base-Base interactions energy: -281.933 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.527 local terms energy: -160.724486 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -380.225861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609033 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -98.979 Base-Backbone interact. energy: -1.217 local terms energy: -149.223962 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -431.743414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.743414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.859127 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -119.811 Base-Backbone interact. energy: -1.457 local terms energy: -159.488377 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -373.537179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.537179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783287 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -106.215 Base-Backbone interact. energy: -1.235 local terms energy: -156.618267 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -749.679885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.679885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.892340 (E_RNA) where: Base-Base interactions energy: -522.855 where: short stacking energy: -220.578 Base-Backbone interact. energy: -0.875 local terms energy: -226.162393 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -685.568215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.568215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.781632 (E_RNA) where: Base-Base interactions energy: -458.709 where: short stacking energy: -213.553 Base-Backbone interact. energy: -2.277 local terms energy: -224.795477 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -61.409 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -585.080441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.080441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177759 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -194.180 Base-Backbone interact. energy: 0.398 local terms energy: -214.124039 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -556.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883081 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.375 local terms energy: -201.311039 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -533.465775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751681 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -158.514 Base-Backbone interact. energy: 2.198 local terms energy: -195.739758 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -40.996 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -456.452990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739317 (E_RNA) where: Base-Base interactions energy: -265.699 where: short stacking energy: -146.735 Base-Backbone interact. energy: -1.421 local terms energy: -189.618758 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -39.052 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -445.317555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.014079 (E_RNA) where: Base-Base interactions energy: -289.886 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.604 local terms energy: -155.524157 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -27.422 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -459.521801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.521801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.541440 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.863 local terms energy: -146.487193 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -350.110949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.110949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.617391 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -96.491 Base-Backbone interact. energy: 1.438 local terms energy: -145.004182 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -19.197 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -372.288318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.288318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.310548 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -99.540 Base-Backbone interact. energy: -1.646 local terms energy: -135.008097 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -718.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.176459 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -209.561 Base-Backbone interact. energy: -1.534 local terms energy: -214.395676 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -694.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.462845 (E_RNA) where: Base-Base interactions energy: -473.048 where: short stacking energy: -235.056 Base-Backbone interact. energy: -1.082 local terms energy: -220.332321 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -62.480 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -616.728115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.083808 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -211.426 Base-Backbone interact. energy: -0.046 local terms energy: -218.865053 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -60.139 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -588.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590493 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -181.457 Base-Backbone interact. energy: -0.466 local terms energy: -208.771020 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -48.660 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -508.948376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071522 (E_RNA) where: Base-Base interactions energy: -323.425 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.166 local terms energy: -185.480674 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -40.429 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: 166 Temperature: 1.150000 Total energy: -489.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172899 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.858 local terms energy: -180.157336 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -491.118551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483253 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -138.187 Base-Backbone interact. energy: -2.187 local terms energy: -182.238804 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -35.187 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -436.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.132166 (E_RNA) where: Base-Base interactions energy: -268.502 where: short stacking energy: -139.260 Base-Backbone interact. energy: 0.564 local terms energy: -169.194510 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.032 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -376.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.499800 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.411 local terms energy: -140.801754 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.245 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -359.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024493 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -109.814 Base-Backbone interact. energy: -1.602 local terms energy: -140.631740 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -717.347652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.347652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.863076 (E_RNA) where: Base-Base interactions energy: -495.392 where: short stacking energy: -215.449 Base-Backbone interact. energy: -3.635 local terms energy: -218.835555 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -60.515 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -695.940259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.940259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.970331 (E_RNA) where: Base-Base interactions energy: -478.089 where: short stacking energy: -208.108 Base-Backbone interact. energy: -1.572 local terms energy: -216.309656 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -616.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.335456 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -198.719 Base-Backbone interact. energy: -0.465 local terms energy: -233.511416 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -58.572 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -581.334208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505948 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -185.040 Base-Backbone interact. energy: -2.352 local terms energy: -216.683653 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -52.049 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -508.528484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.661475 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.579 local terms energy: -179.830780 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -38.896 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -524.606763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890448 (E_RNA) where: Base-Base interactions energy: -333.885 where: short stacking energy: -164.595 Base-Backbone interact. energy: -1.035 local terms energy: -189.970956 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -457.661676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.713070 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -140.494 Base-Backbone interact. energy: 0.357 local terms energy: -171.717681 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -440.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209689 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.426 local terms energy: -175.989053 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -36.580 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -366.193309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.193309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.026726 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -116.589 Base-Backbone interact. energy: -1.569 local terms energy: -152.569691 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -25.043 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -351.710229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.970789 (E_RNA) where: Base-Base interactions energy: -208.560 where: short stacking energy: -97.866 Base-Backbone interact. energy: -1.472 local terms energy: -141.939521 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -14.522 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: 168 Temperature: 0.900000 Total energy: -723.322127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.764062 (E_RNA) where: Base-Base interactions energy: -496.609 where: short stacking energy: -203.663 Base-Backbone interact. energy: -1.683 local terms energy: -225.472157 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -62.066 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -677.789371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.789371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.878927 (E_RNA) where: Base-Base interactions energy: -453.743 where: short stacking energy: -194.582 Base-Backbone interact. energy: -1.070 local terms energy: -223.065831 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -53.569 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -624.256415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.256415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.262431 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -206.650 Base-Backbone interact. energy: -0.564 local terms energy: -221.017512 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -598.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514179 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -185.811 Base-Backbone interact. energy: -2.135 local terms energy: -204.574427 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -529.820196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378343 (E_RNA) where: Base-Base interactions energy: -343.523 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.075 local terms energy: -186.780332 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -44.816 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -488.731002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.731002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138346 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -160.571 Base-Backbone interact. energy: 1.517 local terms energy: -182.601093 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.017 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -468.095413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.384914 (E_RNA) where: Base-Base interactions energy: -289.584 where: short stacking energy: -136.560 Base-Backbone interact. energy: -1.317 local terms energy: -177.483876 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -37.030 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -427.761096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.761096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.793783 (E_RNA) where: Base-Base interactions energy: -264.253 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.621 local terms energy: -162.920540 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -27.474 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -362.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.628740 (E_RNA) where: Base-Base interactions energy: -218.948 where: short stacking energy: -109.164 Base-Backbone interact. energy: -1.186 local terms energy: -145.494872 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 2.778 (S_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: 168 Temperature: 1.350000 Total energy: -362.581018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.948596 (E_RNA) where: Base-Base interactions energy: -210.225 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.197 local terms energy: -152.526637 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -732.286378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.286378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.729317 (E_RNA) where: Base-Base interactions energy: -506.394 where: short stacking energy: -202.072 Base-Backbone interact. energy: 0.532 local terms energy: -226.867728 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -60.398 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -703.641445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.054895 (E_RNA) where: Base-Base interactions energy: -472.599 where: short stacking energy: -210.774 Base-Backbone interact. energy: -1.232 local terms energy: -230.223792 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -619.925651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.362839 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -192.799 Base-Backbone interact. energy: -2.004 local terms energy: -216.834951 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -56.766 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -590.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089364 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -195.051 Base-Backbone interact. energy: -1.719 local terms energy: -205.788969 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.673 (S_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: 169 Temperature: 1.100000 Total energy: -504.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133168 (E_RNA) where: Base-Base interactions energy: -316.855 where: short stacking energy: -163.840 Base-Backbone interact. energy: 0.268 local terms energy: -187.546522 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -511.405326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676586 (E_RNA) where: Base-Base interactions energy: -312.886 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.785 local terms energy: -198.005453 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -42.032 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -453.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069627 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -126.516 Base-Backbone interact. energy: 0.261 local terms energy: -165.192788 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -23.405 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -386.810674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.810674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769148 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.885 local terms energy: -156.197398 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -391.627471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654206 (E_RNA) where: Base-Base interactions energy: -222.663 where: short stacking energy: -113.267 Base-Backbone interact. energy: -1.399 local terms energy: -167.591922 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -330.970816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.970816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.139783 (E_RNA) where: Base-Base interactions energy: -210.287 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.746 local terms energy: -120.105883 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -14.263 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: 170 Temperature: 0.900000 Total energy: -753.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.723418 (E_RNA) where: Base-Base interactions energy: -525.465 where: short stacking energy: -215.241 Base-Backbone interact. energy: -1.927 local terms energy: -226.331137 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -697.546478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.546478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.588912 (E_RNA) where: Base-Base interactions energy: -478.607 where: short stacking energy: -197.331 Base-Backbone interact. energy: -0.707 local terms energy: -218.274914 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -60.056 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -607.413555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856166 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.626 local terms energy: -204.423742 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -613.087182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588704 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -201.335 Base-Backbone interact. energy: -0.576 local terms energy: -206.838173 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -61.021 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -496.912587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181875 (E_RNA) where: Base-Base interactions energy: -304.825 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.817 local terms energy: -191.539884 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.057 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -507.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599451 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -159.087 Base-Backbone interact. energy: 0.321 local terms energy: -197.121191 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 1.951 (S_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: 170 Temperature: 1.200000 Total energy: -457.261586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.261586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.027241 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -141.216 Base-Backbone interact. energy: -1.283 local terms energy: -153.290660 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.766 (S_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: 170 Temperature: 1.250000 Total energy: -371.054775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.067801 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -114.268 Base-Backbone interact. energy: -1.684 local terms energy: -125.521641 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -389.866884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.866884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082473 (E_RNA) where: Base-Base interactions energy: -240.659 where: short stacking energy: -125.780 Base-Backbone interact. energy: 5.235 local terms energy: -154.659165 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -30.217 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -366.829461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.881630 (E_RNA) where: Base-Base interactions energy: -218.889 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.462 local terms energy: -148.531048 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -745.860672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.860672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.072948 (E_RNA) where: Base-Base interactions energy: -507.491 where: short stacking energy: -224.799 Base-Backbone interact. energy: -1.820 local terms energy: -236.761791 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -691.351909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.351909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.404453 (E_RNA) where: Base-Base interactions energy: -464.191 where: short stacking energy: -208.902 Base-Backbone interact. energy: -1.039 local terms energy: -226.174643 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -625.586146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.586146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.589393 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -203.579 Base-Backbone interact. energy: -0.605 local terms energy: -209.663414 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -583.987608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217245 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -200.753 Base-Backbone interact. energy: -0.668 local terms energy: -190.229368 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -56.200 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -494.352137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579667 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.406 local terms energy: -192.796900 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -42.091 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: 171 Temperature: 1.150000 Total energy: -494.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628104 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.657 local terms energy: -179.497058 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.785 (S_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: 171 Temperature: 1.200000 Total energy: -441.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019726 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -127.473 Base-Backbone interact. energy: -1.345 local terms energy: -159.853260 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -26.591 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -395.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.718980 (E_RNA) where: Base-Base interactions energy: -234.317 where: short stacking energy: -109.732 Base-Backbone interact. energy: 0.298 local terms energy: -161.699923 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -378.331771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.331771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623616 (E_RNA) where: Base-Base interactions energy: -218.133 where: short stacking energy: -109.923 Base-Backbone interact. energy: 0.093 local terms energy: -161.583573 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 1.292 (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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -343.546424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.546424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.106318 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -103.453 Base-Backbone interact. energy: -1.484 local terms energy: -142.436312 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -738.935149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.935149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.430459 (E_RNA) where: Base-Base interactions energy: -514.349 where: short stacking energy: -206.822 Base-Backbone interact. energy: -1.323 local terms energy: -223.758458 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -65.072 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -699.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.767116 (E_RNA) where: Base-Base interactions energy: -478.550 where: short stacking energy: -214.786 Base-Backbone interact. energy: -0.953 local terms energy: -220.264529 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -633.336560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.336560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.348223 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -209.338 Base-Backbone interact. energy: -0.652 local terms energy: -221.970302 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -62.349 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -589.916761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167062 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -172.969 Base-Backbone interact. energy: -1.567 local terms energy: -213.639838 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -44.577 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -524.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183240 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -159.191 Base-Backbone interact. energy: 0.326 local terms energy: -189.001330 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -40.929 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: 172 Temperature: 1.150000 Total energy: -502.673307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.673307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002543 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.709 local terms energy: -182.859384 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -44.123 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -408.605572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701905 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -111.318 Base-Backbone interact. energy: -1.852 local terms energy: -155.464175 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -26.135 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -442.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.540784 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.790 local terms energy: -176.309595 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -386.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.647340 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -111.901 Base-Backbone interact. energy: -1.391 local terms energy: -152.466073 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -22.653 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -363.806022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.322626 (E_RNA) where: Base-Base interactions energy: -199.687 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.312 local terms energy: -164.323835 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -17.631 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -734.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.130911 (E_RNA) where: Base-Base interactions energy: -493.450 where: short stacking energy: -212.701 Base-Backbone interact. energy: -0.704 local terms energy: -240.976560 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -62.888 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -706.204687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.204687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.308032 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -219.785 Base-Backbone interact. energy: -1.134 local terms energy: -224.256219 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -60.377 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -626.736949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.736949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757115 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -197.435 Base-Backbone interact. energy: -0.051 local terms energy: -222.937618 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -560.989512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007924 (E_RNA) where: Base-Base interactions energy: -357.336 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.532 local terms energy: -203.140338 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -497.127329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.127329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358921 (E_RNA) where: Base-Base interactions energy: -323.618 where: short stacking energy: -132.220 Base-Backbone interact. energy: -1.621 local terms energy: -172.119854 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -511.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.942029 (E_RNA) where: Base-Base interactions energy: -312.066 where: short stacking energy: -151.314 Base-Backbone interact. energy: -1.228 local terms energy: -198.647722 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -38.777 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -428.287886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443657 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.928 local terms energy: -166.144422 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -445.138816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.138816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.877995 (E_RNA) where: Base-Base interactions energy: -275.905 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.853 local terms energy: -169.119852 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -361.602062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.661243 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.234 local terms energy: -137.232893 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -17.035 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -381.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550702 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -101.324 Base-Backbone interact. energy: 0.360 local terms energy: -157.469499 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -26.210 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: 174 Temperature: 0.900000 Total energy: -732.033073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.033073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596062 (E_RNA) where: Base-Base interactions energy: -500.772 where: short stacking energy: -212.357 Base-Backbone interact. energy: -1.006 local terms energy: -230.818184 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.799 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -696.042414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.042414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.518434 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -216.543 Base-Backbone interact. energy: -0.610 local terms energy: -215.697742 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -614.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172628 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -203.977 Base-Backbone interact. energy: -0.196 local terms energy: -220.585589 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -62.915 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -558.593187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766979 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.674 local terms energy: -202.286673 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.179 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -530.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960776 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -168.720 Base-Backbone interact. energy: -1.976 local terms energy: -172.874251 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -37.979 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: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -519.920865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181055 (E_RNA) where: Base-Base interactions energy: -327.870 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.420 local terms energy: -191.891572 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -426.450259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.559317 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -115.132 Base-Backbone interact. energy: 0.612 local terms energy: -173.329333 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -453.141114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.141114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332184 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -128.204 Base-Backbone interact. energy: -1.068 local terms energy: -152.338307 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -376.709832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.709832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.012450 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.953 local terms energy: -155.028750 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -24.190 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -359.390951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.592196 (E_RNA) where: Base-Base interactions energy: -219.415 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.938 local terms energy: -139.238632 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -21.969 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: 175 Temperature: 0.900000 Total energy: -738.521765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.521765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.682641 (E_RNA) where: Base-Base interactions energy: -499.153 where: short stacking energy: -211.319 Base-Backbone interact. energy: -0.986 local terms energy: -238.543685 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -699.946299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.946299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.004782 (E_RNA) where: Base-Base interactions energy: -464.540 where: short stacking energy: -211.288 Base-Backbone interact. energy: -1.058 local terms energy: -234.407068 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -56.471 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -597.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.573539 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -202.600 Base-Backbone interact. energy: -1.228 local terms energy: -205.131753 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -56.071 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.373418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744421 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -177.834 Base-Backbone interact. energy: -1.085 local terms energy: -208.510736 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.381 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -511.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726361 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -160.285 Base-Backbone interact. energy: -1.163 local terms energy: -188.751867 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -471.064565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.348768 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.687 local terms energy: -167.594275 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -428.587099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.232216 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.540 local terms energy: -170.386546 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -30.160 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -455.193934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.432113 (E_RNA) where: Base-Base interactions energy: -295.210 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.001 local terms energy: -159.220421 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -26.340 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -367.632381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184224 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -93.077 Base-Backbone interact. energy: -1.496 local terms energy: -157.666001 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -368.918056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.918056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965044 (E_RNA) where: Base-Base interactions energy: -227.990 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.856 local terms energy: -141.118677 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -717.826902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.826902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868465 (E_RNA) where: Base-Base interactions energy: -476.172 where: short stacking energy: -212.400 Base-Backbone interact. energy: -1.203 local terms energy: -240.493566 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -714.255544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.489589 (E_RNA) where: Base-Base interactions energy: -497.898 where: short stacking energy: -213.612 Base-Backbone interact. energy: -1.705 local terms energy: -214.886863 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -630.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.042281 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -201.763 Base-Backbone interact. energy: -0.492 local terms energy: -217.405342 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -602.934494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332336 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -182.310 Base-Backbone interact. energy: -0.999 local terms energy: -207.159794 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -60.683 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -518.423326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731241 (E_RNA) where: Base-Base interactions energy: -321.865 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.545 local terms energy: -196.321896 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -39.639 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -482.513666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.513666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793982 (E_RNA) where: Base-Base interactions energy: -310.808 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.614 local terms energy: -171.372201 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -458.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891252 (E_RNA) where: Base-Base interactions energy: -293.587 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.632 local terms energy: -164.672130 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -45.671 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -440.128986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.128986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369821 (E_RNA) where: Base-Base interactions energy: -276.701 where: short stacking energy: -133.039 Base-Backbone interact. energy: 1.143 local terms energy: -164.812376 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.795 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -369.750202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.824357 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.715 local terms energy: -140.983084 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -10.794 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -359.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583006 (E_RNA) where: Base-Base interactions energy: -215.248 where: short stacking energy: -105.054 Base-Backbone interact. energy: 2.179 local terms energy: -146.513846 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -12.628 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -714.527680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.527680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.527680 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -230.876 Base-Backbone interact. energy: -1.029 local terms energy: -229.611022 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -728.766837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.766837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.204986 (E_RNA) where: Base-Base interactions energy: -497.127 where: short stacking energy: -203.879 Base-Backbone interact. energy: -1.570 local terms energy: -230.507268 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -65.626 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -649.918111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.918111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.071568 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -210.178 Base-Backbone interact. energy: -0.710 local terms energy: -230.600926 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -605.549074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915315 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.830 local terms energy: -214.237977 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -57.676 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -524.626470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538564 (E_RNA) where: Base-Base interactions energy: -334.392 where: short stacking energy: -179.165 Base-Backbone interact. energy: 2.658 local terms energy: -193.804815 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.912 (S_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: 177 Temperature: 1.150000 Total energy: -477.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.778878 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -145.940 Base-Backbone interact. energy: -1.144 local terms energy: -162.100434 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -24.938 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -459.229560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.375728 (E_RNA) where: Base-Base interactions energy: -293.527 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.172 local terms energy: -165.677032 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -32.042 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -403.516672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.516672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.854892 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.308 local terms energy: -159.266964 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -401.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.741021 (E_RNA) where: Base-Base interactions energy: -232.396 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.297 local terms energy: -169.047993 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -34.532 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -370.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232937 (E_RNA) where: Base-Base interactions energy: -228.961 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.593 local terms energy: -146.679094 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. 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: -722.123662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.123662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.181325 (E_RNA) where: Base-Base interactions energy: -491.862 where: short stacking energy: -206.287 Base-Backbone interact. energy: -1.344 local terms energy: -228.975043 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -709.532524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.532524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.548889 (E_RNA) where: Base-Base interactions energy: -484.519 where: short stacking energy: -225.524 Base-Backbone interact. energy: -1.356 local terms energy: -223.674221 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -657.366715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.366715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.366715 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -205.776 Base-Backbone interact. energy: -0.706 local terms energy: -219.320301 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.050000 Total energy: -585.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924804 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.768 local terms energy: -203.497125 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.760 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: 178 Temperature: 1.100000 Total energy: -533.939230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228037 (E_RNA) where: Base-Base interactions energy: -334.711 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.394 local terms energy: -199.122905 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -47.492 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -509.788522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.788522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987918 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.024 local terms energy: -196.004449 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -439.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.191758 (E_RNA) where: Base-Base interactions energy: -274.304 where: short stacking energy: -127.594 Base-Backbone interact. energy: 0.030 local terms energy: -165.918475 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -388.756532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.756532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973028 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -96.190 Base-Backbone interact. energy: 3.286 local terms energy: -154.765637 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -377.999334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.999334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.334835 (E_RNA) where: Base-Base interactions energy: -220.176 where: short stacking energy: -101.691 Base-Backbone interact. energy: 0.099 local terms energy: -158.257309 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -15.063 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -379.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726992 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -110.151 Base-Backbone interact. energy: -1.250 local terms energy: -148.906869 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -727.778764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.817375 (E_RNA) where: Base-Base interactions energy: -496.259 where: short stacking energy: -211.443 Base-Backbone interact. energy: -0.328 local terms energy: -231.230132 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -698.253749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.253749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.697000 (E_RNA) where: Base-Base interactions energy: -477.318 where: short stacking energy: -219.512 Base-Backbone interact. energy: -1.338 local terms energy: -220.040494 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -54.113 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -653.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.012835 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -220.162 Base-Backbone interact. energy: -1.456 local terms energy: -214.471436 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -63.901 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: 179 Temperature: 1.050000 Total energy: -616.939265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648719 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -186.539 Base-Backbone interact. energy: -0.144 local terms energy: -216.170156 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -55.223 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.346479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677404 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -150.040 Base-Backbone interact. energy: 0.366 local terms energy: -177.471215 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -493.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744985 (E_RNA) where: Base-Base interactions energy: -304.807 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.707 local terms energy: -188.231069 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.200 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -437.094390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.328413 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -120.298 Base-Backbone interact. energy: 0.975 local terms energy: -177.081172 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -28.394 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -390.456417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.456417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.956528 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -121.905 Base-Backbone interact. energy: 0.150 local terms energy: -161.927963 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -27.178 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -378.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.107015 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.472 local terms energy: -152.363435 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -18.694 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -350.694101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.694101 (E_RNA) where: Base-Base interactions energy: -210.482 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.497 local terms energy: -139.715139 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -700.841012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.841012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.983006 (E_RNA) where: Base-Base interactions energy: -465.997 where: short stacking energy: -217.921 Base-Backbone interact. energy: -1.012 local terms energy: -233.974200 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -710.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.426679 (E_RNA) where: Base-Base interactions energy: -482.618 where: short stacking energy: -207.256 Base-Backbone interact. energy: -0.710 local terms energy: -227.098989 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -58.130 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -651.682556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.682556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.764224 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -217.953 Base-Backbone interact. energy: -1.159 local terms energy: -215.454617 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -601.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509411 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.350 local terms energy: -193.911529 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -52.084 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -557.609105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.609105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771264 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -175.740 Base-Backbone interact. energy: -1.167 local terms energy: -181.926137 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -44.996 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -482.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.520643 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.450 local terms energy: -177.686746 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -439.359193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.359193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.434549 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -146.149 Base-Backbone interact. energy: 1.248 local terms energy: -172.207165 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -381.998471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.753753 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.099 local terms energy: -152.555821 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -24.998 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -386.544844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802955 (E_RNA) where: Base-Base interactions energy: -251.926 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.457 local terms energy: -134.419287 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -366.035426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.035426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.130320 (E_RNA) where: Base-Base interactions energy: -217.272 where: short stacking energy: -102.393 Base-Backbone interact. energy: 2.706 local terms energy: -151.563962 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -21.562 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -703.782358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.963188 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -218.474 Base-Backbone interact. energy: -1.875 local terms energy: -221.853430 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -58.568 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -687.838780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.911781 (E_RNA) where: Base-Base interactions energy: -481.437 where: short stacking energy: -209.529 Base-Backbone interact. energy: -1.124 local terms energy: -205.351227 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -619.868636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.868636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.990233 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -205.723 Base-Backbone interact. energy: -0.582 local terms energy: -213.140246 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -59.201 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: 181 Temperature: 1.050000 Total energy: -594.528874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829069 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -186.860 Base-Backbone interact. energy: -0.826 local terms energy: -212.151827 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -48.314 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.764005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971568 (E_RNA) where: Base-Base interactions energy: -351.715 where: short stacking energy: -159.080 Base-Backbone interact. energy: 2.321 local terms energy: -187.577014 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -37.022 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -475.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.878997 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -139.272 Base-Backbone interact. energy: -1.113 local terms energy: -177.162082 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -30.873 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -471.322766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422893 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.312 local terms energy: -184.877186 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -36.111 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -402.045665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.045665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.262538 (E_RNA) where: Base-Base interactions energy: -246.207 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.869 local terms energy: -155.187072 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -19.622 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -352.324086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.324086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.459021 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.666 local terms energy: -143.713531 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -17.279 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -355.093609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.093609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.313889 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -109.125 Base-Backbone interact. energy: 4.926 local terms energy: -142.166627 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -687.413378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.413378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.458227 (E_RNA) where: Base-Base interactions energy: -459.992 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.149 local terms energy: -227.316489 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -60.311 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -689.802639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.802639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.173743 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -203.059 Base-Backbone interact. energy: 0.201 local terms energy: -231.842948 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -61.679 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -626.188630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.188630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.288756 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -196.970 Base-Backbone interact. energy: -0.648 local terms energy: -208.484249 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -598.421202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465308 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -187.011 Base-Backbone interact. energy: -0.189 local terms energy: -213.355213 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -52.898 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: 182 Temperature: 1.100000 Total energy: -539.274300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.274300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.425349 (E_RNA) where: Base-Base interactions energy: -356.991 where: short stacking energy: -144.743 Base-Backbone interact. energy: -1.587 local terms energy: -180.847204 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -483.415976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.422108 (E_RNA) where: Base-Base interactions energy: -300.362 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.876 local terms energy: -183.184454 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -35.186 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -460.512037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.113330 (E_RNA) where: Base-Base interactions energy: -295.433 where: short stacking energy: -140.295 Base-Backbone interact. energy: -1.043 local terms energy: -164.636936 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -409.791355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.791355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.210892 (E_RNA) where: Base-Base interactions energy: -236.911 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.412 local terms energy: -172.888079 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -24.916 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -367.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.681536 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -91.384 Base-Backbone interact. energy: 2.199 local terms energy: -142.609246 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -15.846 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -341.685387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.685387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.688520 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -87.581 Base-Backbone interact. energy: -1.502 local terms energy: -144.014022 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -691.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.968539 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -219.389 Base-Backbone interact. energy: -0.805 local terms energy: -223.487292 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -702.738483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.738483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.847410 (E_RNA) where: Base-Base interactions energy: -468.108 where: short stacking energy: -207.131 Base-Backbone interact. energy: -0.631 local terms energy: -234.108519 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -56.746 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -635.527655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.527655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.634917 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -191.073 Base-Backbone interact. energy: -0.742 local terms energy: -231.563040 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.470854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708988 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -188.710 Base-Backbone interact. energy: -0.582 local terms energy: -201.632264 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.364 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: 183 Temperature: 1.100000 Total energy: -568.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746001 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.806 local terms energy: -205.746876 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -41.412 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -485.777166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.164862 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.304 local terms energy: -173.103744 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -41.579 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -428.578415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.578415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.593273 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -108.614 Base-Backbone interact. energy: 0.583 local terms energy: -178.147314 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -19.667 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -403.975102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.975102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669380 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.431 local terms energy: -160.188298 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -16.646 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -412.087202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.087202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.356872 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.981 local terms energy: -143.893751 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -24.452 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -350.104039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208731 (E_RNA) where: Base-Base interactions energy: -214.659 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.473 local terms energy: -135.077230 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -709.425251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.457293 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -222.717 Base-Backbone interact. energy: -1.867 local terms energy: -225.564088 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -59.148 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -707.733559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.733559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.863794 (E_RNA) where: Base-Base interactions energy: -471.186 where: short stacking energy: -204.068 Base-Backbone interact. energy: -1.492 local terms energy: -235.185695 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -626.391777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.391777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.432261 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -201.671 Base-Backbone interact. energy: -0.651 local terms energy: -210.676372 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -54.631 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -605.108331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117750 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -184.358 Base-Backbone interact. energy: -1.427 local terms energy: -207.255796 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -550.014196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081752 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.733 local terms energy: -202.531373 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -488.013867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.139715 (E_RNA) where: Base-Base interactions energy: -307.921 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.142 local terms energy: -180.077131 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -440.670765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.697666 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -126.313 Base-Backbone interact. energy: -1.068 local terms energy: -181.323850 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -32.133 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -410.171440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.456767 (E_RNA) where: Base-Base interactions energy: -275.942 where: short stacking energy: -101.925 Base-Backbone interact. energy: 0.007 local terms energy: -134.522378 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -16.689 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -367.106767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222172 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.786 local terms energy: -149.369032 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -17.656 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -338.909458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563121 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -94.721 Base-Backbone interact. energy: -1.277 local terms energy: -136.899683 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -11.703 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -711.180878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.180878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.265074 (E_RNA) where: Base-Base interactions energy: -469.688 where: short stacking energy: -218.727 Base-Backbone interact. energy: -0.580 local terms energy: -240.996840 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -69.011 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -720.026174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.026174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.208221 (E_RNA) where: Base-Base interactions energy: -484.583 where: short stacking energy: -203.458 Base-Backbone interact. energy: -1.173 local terms energy: -234.452324 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -60.177 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -648.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.548846 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -205.497 Base-Backbone interact. energy: 0.402 local terms energy: -222.581104 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -65.140 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -658.354081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.354081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.751602 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.594 local terms energy: -234.924021 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -68.476 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -559.680240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082695 (E_RNA) where: Base-Base interactions energy: -365.591 where: short stacking energy: -153.667 Base-Backbone interact. energy: -1.287 local terms energy: -193.204972 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -41.113 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -499.967437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281390 (E_RNA) where: Base-Base interactions energy: -311.796 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.309 local terms energy: -188.175723 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -34.652 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -442.150291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.150291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.170165 (E_RNA) where: Base-Base interactions energy: -281.890 where: short stacking energy: -124.096 Base-Backbone interact. energy: -1.688 local terms energy: -158.592052 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -405.768366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.768366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.992821 (E_RNA) where: Base-Base interactions energy: -250.947 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.432 local terms energy: -154.613786 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -25.885 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -402.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161537 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -110.861 Base-Backbone interact. energy: 3.685 local terms energy: -166.201800 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -357.936224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.936224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.368871 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -101.246 Base-Backbone interact. energy: -1.310 local terms energy: -141.903354 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -10.556 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -723.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.248119 (E_RNA) where: Base-Base interactions energy: -501.155 where: short stacking energy: -228.690 Base-Backbone interact. energy: -0.626 local terms energy: -222.467494 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -65.378 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -697.417743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.417743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.598733 (E_RNA) where: Base-Base interactions energy: -462.616 where: short stacking energy: -221.954 Base-Backbone interact. energy: -0.190 local terms energy: -234.792484 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -640.596544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.596544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.734930 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -192.673 Base-Backbone interact. energy: 0.993 local terms energy: -214.975237 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -53.434 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -607.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350429 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.655 local terms energy: -211.510871 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -62.821 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -506.349103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383410 (E_RNA) where: Base-Base interactions energy: -336.155 where: short stacking energy: -172.391 Base-Backbone interact. energy: 2.344 local terms energy: -172.571836 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.565 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -532.263150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.846037 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.481 local terms energy: -176.911278 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -41.691 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -418.675779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.675779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727393 (E_RNA) where: Base-Base interactions energy: -284.070 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.203 local terms energy: -134.454651 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -470.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.300173 (E_RNA) where: Base-Base interactions energy: -300.061 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.263 local terms energy: -170.976057 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -31.754 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -346.805903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.326626 (E_RNA) where: Base-Base interactions energy: -200.320 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.512 local terms energy: -146.495033 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.521 (S_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: 186 Temperature: 1.350000 Total energy: -319.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.107043 (E_RNA) where: Base-Base interactions energy: -191.266 where: short stacking energy: -91.446 Base-Backbone interact. energy: -1.104 local terms energy: -128.736740 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -20.556 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -717.460364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.601032 (E_RNA) where: Base-Base interactions energy: -489.397 where: short stacking energy: -201.196 Base-Backbone interact. energy: -0.779 local terms energy: -227.424847 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -66.525 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -683.782270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.782270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.058851 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -217.043 Base-Backbone interact. energy: 2.620 local terms energy: -237.082424 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -62.678 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -652.248935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.248935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.652874 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -203.306 Base-Backbone interact. energy: -0.569 local terms energy: -230.969945 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -587.818675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049329 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.573 local terms energy: -204.328745 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -539.287295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.287295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492952 (E_RNA) where: Base-Base interactions energy: -340.010 where: short stacking energy: -176.994 Base-Backbone interact. energy: 1.421 local terms energy: -200.904004 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.213 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -572.935217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947811 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.917 local terms energy: -196.903598 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -419.224090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.224090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.316578 (E_RNA) where: Base-Base interactions energy: -254.332 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.384 local terms energy: -164.600260 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -34.174 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: 187 Temperature: 1.250000 Total energy: -448.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.211817 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.468 local terms energy: -174.537035 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -358.289450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.847974 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.208 local terms energy: -158.542544 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -319.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.434823 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -92.191 Base-Backbone interact. energy: 0.336 local terms energy: -132.367190 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -704.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.862516 (E_RNA) where: Base-Base interactions energy: -468.309 where: short stacking energy: -202.622 Base-Backbone interact. energy: -1.235 local terms energy: -235.318125 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -699.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.065679 (E_RNA) where: Base-Base interactions energy: -464.406 where: short stacking energy: -221.478 Base-Backbone interact. energy: -0.520 local terms energy: -234.139685 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -656.165191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.165191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.492922 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.107 local terms energy: -214.090085 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -605.414730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076654 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -194.952 Base-Backbone interact. energy: -1.722 local terms energy: -213.900178 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.662 (S_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: 188 Temperature: 1.100000 Total energy: -500.450338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.680380 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -152.762 Base-Backbone interact. energy: 0.286 local terms energy: -184.723454 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -42.522 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -556.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718599 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.633 local terms energy: -189.591038 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -41.602 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -443.475378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.609751 (E_RNA) where: Base-Base interactions energy: -286.192 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.408 local terms energy: -157.009290 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -391.882105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.882105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954192 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -109.768 Base-Backbone interact. energy: -1.139 local terms energy: -165.820644 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -32.927 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -333.852713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024691 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -108.698 Base-Backbone interact. energy: 1.428 local terms energy: -148.772732 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 3.172 (S_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: 188 Temperature: 1.350000 Total energy: -344.668874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.668874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.693815 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -101.667 Base-Backbone interact. energy: -1.913 local terms energy: -132.828633 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -694.169335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.169335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.170806 (E_RNA) where: Base-Base interactions energy: -461.028 where: short stacking energy: -207.895 Base-Backbone interact. energy: -0.267 local terms energy: -232.875640 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -635.695008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.695008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.086426 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -216.539 Base-Backbone interact. energy: -0.370 local terms energy: -218.390708 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -64.440 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -675.920892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.920892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.069153 (E_RNA) where: Base-Base interactions energy: -453.550 where: short stacking energy: -219.627 Base-Backbone interact. energy: -1.082 local terms energy: -221.436917 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -64.869 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -600.919413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.919413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915578 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -190.263 Base-Backbone interact. energy: -0.646 local terms energy: -211.359632 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -505.798339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.798339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821409 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.737 local terms energy: -188.139371 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -546.555621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605571 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.629 local terms energy: -202.388330 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -43.211 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -425.045783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.045783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859502 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -130.657 Base-Backbone interact. energy: 3.430 local terms energy: -155.062030 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.814 (S_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: 189 Temperature: 1.250000 Total energy: -397.680280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.869285 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -121.429 Base-Backbone interact. energy: 0.431 local terms energy: -144.241605 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -31.189 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -371.676732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.042178 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -99.970 Base-Backbone interact. energy: -1.449 local terms energy: -151.466799 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -13.603 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -346.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627911 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.130 local terms energy: -155.043429 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -715.497795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.497795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.717477 (E_RNA) where: Base-Base interactions energy: -474.141 where: short stacking energy: -204.887 Base-Backbone interact. energy: -1.545 local terms energy: -240.031688 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -59.048 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -665.398936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.398936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.761616 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -217.123 Base-Backbone interact. energy: -0.237 local terms energy: -229.995142 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -682.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.595858 (E_RNA) where: Base-Base interactions energy: -459.717 where: short stacking energy: -219.054 Base-Backbone interact. energy: -0.224 local terms energy: -222.654755 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -613.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.120416 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -198.238 Base-Backbone interact. energy: -0.323 local terms energy: -220.238349 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -588.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243503 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -172.567 Base-Backbone interact. energy: 1.803 local terms energy: -192.111597 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.990 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -473.271483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445909 (E_RNA) where: Base-Base interactions energy: -290.774 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.025 local terms energy: -182.646526 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -26.526 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -447.309722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.309722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.442071 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.373 local terms energy: -154.758830 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -30.982 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -386.585034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.799503 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -106.300 Base-Backbone interact. energy: 1.402 local terms energy: -147.869548 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -14.050 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -365.450137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692855 (E_RNA) where: Base-Base interactions energy: -206.565 where: short stacking energy: -88.979 Base-Backbone interact. energy: -1.332 local terms energy: -157.795149 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -11.848 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -348.538429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.538429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075227 (E_RNA) where: Base-Base interactions energy: -220.532 where: short stacking energy: -114.318 Base-Backbone interact. energy: 1.840 local terms energy: -130.383309 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -708.783277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.783277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.960534 (E_RNA) where: Base-Base interactions energy: -489.584 where: short stacking energy: -217.492 Base-Backbone interact. energy: -1.104 local terms energy: -218.271852 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -705.185674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.255396 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -231.821 Base-Backbone interact. energy: -0.641 local terms energy: -209.778682 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -58.718 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -636.176362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.176362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.962826 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -208.361 Base-Backbone interact. energy: -0.332 local terms energy: -229.355657 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -67.143 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -616.502235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.502235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.804318 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -191.538 Base-Backbone interact. energy: 4.159 local terms energy: -202.667714 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.664138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714069 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.531 local terms energy: -195.295607 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -514.609708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756441 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -149.209 Base-Backbone interact. energy: -1.573 local terms energy: -197.942027 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -447.891021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368572 (E_RNA) where: Base-Base interactions energy: -276.317 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.999 local terms energy: -171.052063 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.832 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -393.296588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.296588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506490 (E_RNA) where: Base-Base interactions energy: -236.709 where: short stacking energy: -116.044 Base-Backbone interact. energy: 1.372 local terms energy: -158.170088 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -28.010 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -369.626842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.040791 (E_RNA) where: Base-Base interactions energy: -218.471 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.339 local terms energy: -151.230958 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -16.806 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -322.580888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005524 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.460 local terms energy: -131.132829 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -727.542356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.542356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.068178 (E_RNA) where: Base-Base interactions energy: -497.161 where: short stacking energy: -211.029 Base-Backbone interact. energy: -2.194 local terms energy: -228.713207 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -69.956 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -697.630564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.630564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.892397 (E_RNA) where: Base-Base interactions energy: -466.872 where: short stacking energy: -217.084 Base-Backbone interact. energy: -0.915 local terms energy: -230.105022 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -62.109 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -632.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.531759 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -208.190 Base-Backbone interact. energy: -1.020 local terms energy: -222.931792 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -63.926 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.353514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538092 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -171.043 Base-Backbone interact. energy: -1.314 local terms energy: -208.291662 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.993730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067470 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -176.262 Base-Backbone interact. energy: -1.058 local terms energy: -201.454413 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -488.991634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384614 (E_RNA) where: Base-Base interactions energy: -312.906 where: short stacking energy: -150.427 Base-Backbone interact. energy: 0.478 local terms energy: -176.957192 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -40.080 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -433.847374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.847374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.947005 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.882 local terms energy: -163.266278 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -35.016 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -368.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658446 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.538 local terms energy: -144.289911 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -360.203849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.483020 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.739 local terms energy: -141.189776 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -346.803638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.803638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984476 (E_RNA) where: Base-Base interactions energy: -211.648 where: short stacking energy: -102.398 Base-Backbone interact. energy: -1.073 local terms energy: -134.264341 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -18.889 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: 193 Temperature: 0.900000 Total energy: -731.296626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.807184 (E_RNA) where: Base-Base interactions energy: -493.114 where: short stacking energy: -224.525 Base-Backbone interact. energy: 0.244 local terms energy: -238.937453 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -67.829 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -715.369167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.369167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.658176 (E_RNA) where: Base-Base interactions energy: -488.137 where: short stacking energy: -241.280 Base-Backbone interact. energy: -0.861 local terms energy: -226.659560 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -70.476 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -630.357370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.357370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.693636 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -208.770 Base-Backbone interact. energy: -0.716 local terms energy: -213.933644 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.252649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480028 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -174.815 Base-Backbone interact. energy: -1.243 local terms energy: -197.734499 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -44.888 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333810 (E_RNA) where: Base-Base interactions energy: -372.742 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.658 local terms energy: -197.933971 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -42.129 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -501.565616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050338 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.245 local terms energy: -183.998945 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -34.006 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -480.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951446 (E_RNA) where: Base-Base interactions energy: -290.508 where: short stacking energy: -147.730 Base-Backbone interact. energy: -1.632 local terms energy: -188.811640 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -32.200 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -381.742449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.742449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746355 (E_RNA) where: Base-Base interactions energy: -226.334 where: short stacking energy: -106.869 Base-Backbone interact. energy: 0.274 local terms energy: -155.686332 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -373.509391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.509391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854623 (E_RNA) where: Base-Base interactions energy: -226.002 where: short stacking energy: -106.170 Base-Backbone interact. energy: 2.006 local terms energy: -149.858617 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -17.432 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -336.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.471533 (E_RNA) where: Base-Base interactions energy: -200.236 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.377 local terms energy: -135.858694 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -745.505044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.505044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.930146 (E_RNA) where: Base-Base interactions energy: -495.765 where: short stacking energy: -215.792 Base-Backbone interact. energy: -0.181 local terms energy: -249.984062 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -65.412 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -674.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.510251 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -209.725 Base-Backbone interact. energy: -0.087 local terms energy: -225.906033 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -636.720287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.720287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.058394 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -207.225 Base-Backbone interact. energy: 0.067 local terms energy: -209.979037 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -61.239 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -599.363974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480244 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -175.443 Base-Backbone interact. energy: -1.346 local terms energy: -188.117233 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -44.548 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -573.810798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860110 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -184.860 Base-Backbone interact. energy: -1.111 local terms energy: -209.862549 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -456.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784402 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.332 local terms energy: -175.374482 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -36.147 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -459.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.582939 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.940 local terms energy: -153.952059 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -35.670 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -385.375134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734268 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -120.834 Base-Backbone interact. energy: 0.404 local terms energy: -141.024830 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -26.682 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -373.521966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.521966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.167849 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -102.097 Base-Backbone interact. energy: 0.621 local terms energy: -163.286950 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -15.749 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -335.635618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.786863 (E_RNA) where: Base-Base interactions energy: -207.019 where: short stacking energy: -86.972 Base-Backbone interact. energy: 2.992 local terms energy: -131.760267 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -9.223 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: 195 Temperature: 0.900000 Total energy: -713.821988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.821988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.425271 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -221.387 Base-Backbone interact. energy: -1.205 local terms energy: -227.310632 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -64.249 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -665.195249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.195249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.392181 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -214.394 Base-Backbone interact. energy: -0.685 local terms energy: -215.708413 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -59.022 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: 195 Temperature: 1.000000 Total energy: -640.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.931552 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -211.250 Base-Backbone interact. energy: -2.115 local terms energy: -227.861725 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -580.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190478 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -191.947 Base-Backbone interact. energy: -0.884 local terms energy: -193.848278 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -54.914 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -563.706779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806388 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -182.551 Base-Backbone interact. energy: 0.845 local terms energy: -173.444012 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -42.037 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: 195 Temperature: 1.150000 Total energy: -512.533212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.583501 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -148.255 Base-Backbone interact. energy: -1.182 local terms energy: -190.472661 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -39.872 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -467.959451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.959451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373344 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.973 local terms energy: -173.698426 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -32.045 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -405.436898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.436898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503113 (E_RNA) where: Base-Base interactions energy: -243.496 where: short stacking energy: -108.820 Base-Backbone interact. energy: 2.504 local terms energy: -164.510848 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -395.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.274233 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.435 local terms energy: -152.315810 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -344.839660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.839660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.955407 (E_RNA) where: Base-Base interactions energy: -205.789 where: short stacking energy: -101.315 Base-Backbone interact. energy: 3.686 local terms energy: -142.852605 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -18.551 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: 196 Temperature: 0.900000 Total energy: -734.676277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.676277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.330113 (E_RNA) where: Base-Base interactions energy: -498.887 where: short stacking energy: -229.102 Base-Backbone interact. energy: -1.635 local terms energy: -234.808581 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -68.086 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -676.876440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.876440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.043062 (E_RNA) where: Base-Base interactions energy: -453.105 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.498 local terms energy: -223.440573 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -60.480 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -648.532391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.532391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.089630 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -216.382 Base-Backbone interact. energy: -0.198 local terms energy: -216.163265 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -587.270991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511583 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -177.127 Base-Backbone interact. energy: 0.565 local terms energy: -211.461979 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -51.683 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: 196 Temperature: 1.100000 Total energy: -570.982542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332697 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.558 local terms energy: -196.147320 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -38.435 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -480.734458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824882 (E_RNA) where: Base-Base interactions energy: -284.629 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.775 local terms energy: -195.421263 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -41.406 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -437.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.010123 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.323 local terms energy: -157.332991 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -20.093 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -452.890434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.341125 (E_RNA) where: Base-Base interactions energy: -269.185 where: short stacking energy: -137.182 Base-Backbone interact. energy: -1.063 local terms energy: -183.092663 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -24.403 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -387.925191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.925191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.024315 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -122.049 Base-Backbone interact. energy: -1.566 local terms energy: -141.761477 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -363.388015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054276 (E_RNA) where: Base-Base interactions energy: -232.897 where: short stacking energy: -127.979 Base-Backbone interact. energy: 2.846 local terms energy: -134.002871 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. 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: -720.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.690616 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -213.299 Base-Backbone interact. energy: -1.538 local terms energy: -219.683767 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -67.000 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -707.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.733792 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -227.451 Base-Backbone interact. energy: 0.486 local terms energy: -227.039963 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.222 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -637.269221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.269221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.277750 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -199.911 Base-Backbone interact. energy: -0.986 local terms energy: -221.070483 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -585.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308687 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.616 local terms energy: -200.971084 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -587.666621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.048852 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.411 local terms energy: -197.215331 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -54.095 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -426.961715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.961715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.432174 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.024 local terms energy: -163.249226 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -27.875 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -456.068697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209422 (E_RNA) where: Base-Base interactions energy: -277.523 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.418 local terms energy: -178.268734 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -456.079306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.079306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975445 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.996 local terms energy: -166.749175 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -389.373306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996622 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.789 local terms energy: -158.176056 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -22.542 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -367.670144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.670144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.811259 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -106.188 Base-Backbone interact. energy: -1.482 local terms energy: -153.929318 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -23.749 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: 198 Temperature: 0.900000 Total energy: -740.425789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.425789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.790736 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -220.475 Base-Backbone interact. energy: -1.243 local terms energy: -240.730312 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -70.571 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -728.866244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.111320 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -235.797 Base-Backbone interact. energy: -0.501 local terms energy: -248.735467 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -69.259 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -649.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.316411 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -207.101 Base-Backbone interact. energy: -0.347 local terms energy: -235.505442 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -583.518637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648186 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -162.523 Base-Backbone interact. energy: -1.066 local terms energy: -194.131078 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -587.275385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436297 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -196.259 Base-Backbone interact. energy: -0.301 local terms energy: -210.214915 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -476.474473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520982 (E_RNA) where: Base-Base interactions energy: -293.583 where: short stacking energy: -138.235 Base-Backbone interact. energy: -1.040 local terms energy: -181.898056 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -34.943 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -467.408367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507616 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -150.482 Base-Backbone interact. energy: -1.454 local terms energy: -171.803170 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -40.840 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -419.117815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.117815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.613295 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.711 local terms energy: -148.251570 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -16.552 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: 198 Temperature: 1.300000 Total energy: -373.220978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.220978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346236 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -108.801 Base-Backbone interact. energy: 1.654 local terms energy: -149.293161 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -368.508111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655826 (E_RNA) where: Base-Base interactions energy: -219.885 where: short stacking energy: -104.744 Base-Backbone interact. energy: -0.732 local terms energy: -148.039355 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -719.443251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.443251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.679736 (E_RNA) where: Base-Base interactions energy: -478.948 where: short stacking energy: -208.879 Base-Backbone interact. energy: -0.412 local terms energy: -240.320158 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -704.407922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.407922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.570318 (E_RNA) where: Base-Base interactions energy: -468.248 where: short stacking energy: -232.989 Base-Backbone interact. energy: -0.893 local terms energy: -235.429415 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -68.202 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -634.353116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.353116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619683 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -191.092 Base-Backbone interact. energy: -0.892 local terms energy: -225.842649 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -56.007 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -581.802174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019337 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.334 local terms energy: -184.421474 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -590.861912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909966 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -189.544 Base-Backbone interact. energy: -0.098 local terms energy: -202.261692 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -483.425478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286090 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.447 local terms energy: -191.064617 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -39.964 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -462.488019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.488019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305322 (E_RNA) where: Base-Base interactions energy: -296.765 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.335 local terms energy: -166.205203 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -43.540 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -412.284304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.284304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531542 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.880 local terms energy: -147.754522 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -15.120 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: 199 Temperature: 1.300000 Total energy: -390.717909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017226 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.975 local terms energy: -157.495593 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -372.838637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.838637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971770 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -100.267 Base-Backbone interact. energy: -1.102 local terms energy: -146.329115 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -729.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.100668 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -227.086 Base-Backbone interact. energy: -0.608 local terms energy: -239.662168 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -62.688 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -717.397072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.397072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.485999 (E_RNA) where: Base-Base interactions energy: -479.887 where: short stacking energy: -231.881 Base-Backbone interact. energy: -1.538 local terms energy: -236.061431 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -616.532267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.933989 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -200.206 Base-Backbone interact. energy: -1.533 local terms energy: -210.302945 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -54.171 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.700801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851766 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -178.446 Base-Backbone interact. energy: -1.216 local terms energy: -197.625129 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -47.765 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -587.922023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770733 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -192.013 Base-Backbone interact. energy: -0.119 local terms energy: -195.818198 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -58.400 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -486.483317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.483317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.830495 (E_RNA) where: Base-Base interactions energy: -304.873 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.933 local terms energy: -181.024264 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -37.693 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -451.164549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.164549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.321404 (E_RNA) where: Base-Base interactions energy: -298.770 where: short stacking energy: -132.112 Base-Backbone interact. energy: -1.036 local terms energy: -151.515425 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -18.695 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -439.345698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.345698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877067 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -122.890 Base-Backbone interact. energy: -1.202 local terms energy: -168.136301 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -27.169 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -372.521521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750838 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -108.904 Base-Backbone interact. energy: 0.505 local terms energy: -155.940153 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -345.682269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.682269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.981507 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -86.706 Base-Backbone interact. energy: -0.842 local terms energy: -117.561567 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -5.872 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -716.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.392958 (E_RNA) where: Base-Base interactions energy: -489.353 where: short stacking energy: -223.273 Base-Backbone interact. energy: -2.383 local terms energy: -225.657570 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -64.409 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -697.843538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.843538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.950144 (E_RNA) where: Base-Base interactions energy: -459.852 where: short stacking energy: -215.313 Base-Backbone interact. energy: -0.799 local terms energy: -237.298990 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -64.629 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -633.191986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.191986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.249188 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -201.738 Base-Backbone interact. energy: -0.429 local terms energy: -218.298403 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -55.816 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -604.088872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289060 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -189.783 Base-Backbone interact. energy: -0.772 local terms energy: -214.821424 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -574.089602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097444 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -181.657 Base-Backbone interact. energy: 0.225 local terms energy: -180.734131 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -493.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972811 (E_RNA) where: Base-Base interactions energy: -318.871 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.406 local terms energy: -174.696180 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -33.627 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -459.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.813273 (E_RNA) where: Base-Base interactions energy: -283.738 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.487 local terms energy: -175.588331 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -35.946 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -425.261760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.261760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.293676 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.081 local terms energy: -151.100542 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -401.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419974 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.498 local terms energy: -151.296402 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.775 (S_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: 201 Temperature: 1.350000 Total energy: -326.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928848 (E_RNA) where: Base-Base interactions energy: -191.372 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.882 local terms energy: -135.674922 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 1.609 (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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -716.656015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.656015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.657228 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.630 local terms energy: -235.370905 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -698.943338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.943338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.376278 (E_RNA) where: Base-Base interactions energy: -483.681 where: short stacking energy: -228.428 Base-Backbone interact. energy: -1.306 local terms energy: -214.389014 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -60.512 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -640.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.005318 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -197.391 Base-Backbone interact. energy: -1.329 local terms energy: -224.840196 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -58.356 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -618.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.001515 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -205.925 Base-Backbone interact. energy: -0.169 local terms energy: -216.247957 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -60.155 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: 202 Temperature: 1.100000 Total energy: -558.380785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500012 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -163.543 Base-Backbone interact. energy: 0.643 local terms energy: -197.827593 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -39.784 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -463.616605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951187 (E_RNA) where: Base-Base interactions energy: -275.365 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.538 local terms energy: -188.048557 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -39.689 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -464.164873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.164873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.316079 (E_RNA) where: Base-Base interactions energy: -295.110 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.841 local terms energy: -168.365512 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -431.625964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.625964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.889006 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.044 local terms energy: -167.882722 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -24.771 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -345.524379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.811372 (E_RNA) where: Base-Base interactions energy: -210.519 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.367 local terms energy: -136.924725 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 2.287 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -356.884028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997296 (E_RNA) where: Base-Base interactions energy: -208.402 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.372 local terms energy: -148.222403 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -21.222 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -708.536092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.536092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.622978 (E_RNA) where: Base-Base interactions energy: -480.363 where: short stacking energy: -220.143 Base-Backbone interact. energy: -0.708 local terms energy: -227.551766 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -62.139 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: 203 Temperature: 0.950000 Total energy: -706.050691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.050691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.057629 (E_RNA) where: Base-Base interactions energy: -478.645 where: short stacking energy: -199.616 Base-Backbone interact. energy: -1.612 local terms energy: -225.801404 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -634.727592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.727592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.019569 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -202.992 Base-Backbone interact. energy: -0.957 local terms energy: -214.988247 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.121 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: 203 Temperature: 1.050000 Total energy: -577.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938795 (E_RNA) where: Base-Base interactions energy: -363.364 where: short stacking energy: -185.806 Base-Backbone interact. energy: 0.004 local terms energy: -214.579677 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -57.493 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -523.367649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544752 (E_RNA) where: Base-Base interactions energy: -338.229 where: short stacking energy: -142.726 Base-Backbone interact. energy: 0.287 local terms energy: -185.603565 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -35.594 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -466.214114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.214114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570246 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -149.593 Base-Backbone interact. energy: 0.391 local terms energy: -177.459034 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -38.258 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -443.228641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380501 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.791 local terms energy: -177.875016 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -440.835891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.835891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.025142 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -143.420 Base-Backbone interact. energy: -1.268 local terms energy: -145.562993 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -22.456 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -364.554116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.554116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.751913 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -104.708 Base-Backbone interact. energy: -1.327 local terms energy: -131.997948 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -20.572 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -348.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.674386 (E_RNA) where: Base-Base interactions energy: -214.378 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.967 local terms energy: -134.329967 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -722.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.975567 (E_RNA) where: Base-Base interactions energy: -490.278 where: short stacking energy: -229.137 Base-Backbone interact. energy: -0.446 local terms energy: -232.251049 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -699.233752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.233752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.399714 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -214.993 Base-Backbone interact. energy: 0.693 local terms energy: -214.464814 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -623.534257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.534257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.597328 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -203.114 Base-Backbone interact. energy: -0.909 local terms energy: -229.864437 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -61.105 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -640.651893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.651893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.067610 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -216.156 Base-Backbone interact. energy: 1.835 local terms energy: -225.765401 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -62.432 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -516.091387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130632 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -177.209 Base-Backbone interact. energy: -0.789 local terms energy: -183.994005 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -503.133334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.237788 (E_RNA) where: Base-Base interactions energy: -324.823 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.475 local terms energy: -177.940092 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -456.947645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.947645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.120971 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.678 local terms energy: -186.249961 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -35.816 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -390.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.756843 (E_RNA) where: Base-Base interactions energy: -263.395 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.023 local terms energy: -127.338820 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -374.828810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.828810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.770566 (E_RNA) where: Base-Base interactions energy: -222.983 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.597 local terms energy: -152.190303 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.942 (S_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: 204 Temperature: 1.350000 Total energy: -347.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.771074 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -95.537 Base-Backbone interact. energy: 1.806 local terms energy: -134.506011 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -11.624 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -715.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848331 (E_RNA) where: Base-Base interactions energy: -490.500 where: short stacking energy: -228.818 Base-Backbone interact. energy: 0.625 local terms energy: -225.973037 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -686.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.642336 (E_RNA) where: Base-Base interactions energy: -464.871 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.850 local terms energy: -220.921132 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -55.037 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -611.664765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857286 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -205.072 Base-Backbone interact. energy: -0.667 local terms energy: -217.448488 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -60.111 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -599.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054540 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -187.153 Base-Backbone interact. energy: -0.071 local terms energy: -220.657416 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -512.218617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.985254 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -153.956 Base-Backbone interact. energy: -1.156 local terms energy: -198.749473 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.767 (S_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: 205 Temperature: 1.150000 Total energy: -471.735573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.735573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205129 (E_RNA) where: Base-Base interactions energy: -300.989 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.264 local terms energy: -170.952359 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -40.032 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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -500.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626365 (E_RNA) where: Base-Base interactions energy: -308.634 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.547 local terms energy: -191.445501 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.878 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: 205 Temperature: 1.250000 Total energy: -394.715113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.715113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.651447 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -125.872 Base-Backbone interact. energy: 3.456 local terms energy: -148.366989 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.936 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -371.176611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.176611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272982 (E_RNA) where: Base-Base interactions energy: -236.094 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.396 local terms energy: -134.782385 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -321.950664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.914596 (E_RNA) where: Base-Base interactions energy: -194.412 where: short stacking energy: -74.863 Base-Backbone interact. energy: 2.432 local terms energy: -130.933783 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. 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: -700.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.646964 (E_RNA) where: Base-Base interactions energy: -479.066 where: short stacking energy: -210.589 Base-Backbone interact. energy: -0.561 local terms energy: -221.020283 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -54.837 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -694.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.717721 (E_RNA) where: Base-Base interactions energy: -464.717 where: short stacking energy: -211.473 Base-Backbone interact. energy: 0.489 local terms energy: -230.490353 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -601.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641383 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -195.556 Base-Backbone interact. energy: -0.879 local terms energy: -213.751749 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -606.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009488 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -196.368 Base-Backbone interact. energy: 0.644 local terms energy: -220.341636 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -57.388 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -504.686178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017796 (E_RNA) where: Base-Base interactions energy: -313.780 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.365 local terms energy: -190.872777 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -499.567107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601375 (E_RNA) where: Base-Base interactions energy: -313.048 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.867 local terms energy: -185.686441 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -475.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387178 (E_RNA) where: Base-Base interactions energy: -295.487 where: short stacking energy: -145.083 Base-Backbone interact. energy: -1.135 local terms energy: -178.764988 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -390.493323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.005676 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -108.585 Base-Backbone interact. energy: 0.559 local terms energy: -147.244559 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -21.131 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -395.822000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.822000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.262434 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.765 local terms energy: -157.568680 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -27.563 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -342.691643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.691643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.208885 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.860 local terms energy: -116.918658 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -13.404 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -684.563587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.946686 (E_RNA) where: Base-Base interactions energy: -465.137 where: short stacking energy: -204.322 Base-Backbone interact. energy: -2.756 local terms energy: -217.054085 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -55.124 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -709.238956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.238956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.407744 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -228.759 Base-Backbone interact. energy: -0.884 local terms energy: -243.453855 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -71.551 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -638.681681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.681681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.936274 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -203.118 Base-Backbone interact. energy: -0.667 local terms energy: -219.263063 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -61.969 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -600.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317186 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -193.375 Base-Backbone interact. energy: -0.469 local terms energy: -214.080368 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -53.205 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -491.807377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970636 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.422 local terms energy: -186.649279 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -510.545111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.545111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602874 (E_RNA) where: Base-Base interactions energy: -315.226 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.259 local terms energy: -195.117827 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -36.689 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -462.499276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.590389 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.846 local terms energy: -170.545675 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -427.583157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.672988 (E_RNA) where: Base-Base interactions energy: -255.043 where: short stacking energy: -129.214 Base-Backbone interact. energy: 2.380 local terms energy: -175.009909 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -38.775 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -379.308560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.308560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.625275 (E_RNA) where: Base-Base interactions energy: -236.585 where: short stacking energy: -110.480 Base-Backbone interact. energy: 0.452 local terms energy: -143.492814 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -17.124 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -313.384431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.384431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.821073 (E_RNA) where: Base-Base interactions energy: -194.737 where: short stacking energy: -95.485 Base-Backbone interact. energy: 0.090 local terms energy: -119.174705 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -9.014 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -727.627844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.627844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.696579 (E_RNA) where: Base-Base interactions energy: -487.101 where: short stacking energy: -226.658 Base-Backbone interact. energy: -0.267 local terms energy: -240.328863 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -66.415 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: 208 Temperature: 0.950000 Total energy: -680.110556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.110556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.438300 (E_RNA) where: Base-Base interactions energy: -461.866 where: short stacking energy: -208.016 Base-Backbone interact. energy: -0.679 local terms energy: -217.893438 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -646.325611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.325611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.343313 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -216.850 Base-Backbone interact. energy: 0.217 local terms energy: -226.685956 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -64.450 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -596.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778381 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -193.158 Base-Backbone interact. energy: 0.475 local terms energy: -225.317708 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -515.966475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989331 (E_RNA) where: Base-Base interactions energy: -328.306 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.785 local terms energy: -186.898281 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -466.270524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.510488 (E_RNA) where: Base-Base interactions energy: -290.535 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.666 local terms energy: -176.641398 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -36.441 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -480.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263666 (E_RNA) where: Base-Base interactions energy: -302.264 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.072 local terms energy: -178.927892 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.673 (S_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: -372.682040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451061 (E_RNA) where: Base-Base interactions energy: -238.737 where: short stacking energy: -111.786 Base-Backbone interact. energy: 0.272 local terms energy: -134.986166 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.769 (S_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: 208 Temperature: 1.300000 Total energy: -383.673013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.673013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743975 (E_RNA) where: Base-Base interactions energy: -235.578 where: short stacking energy: -101.332 Base-Backbone interact. energy: 0.571 local terms energy: -148.737212 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -352.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.519788 (E_RNA) where: Base-Base interactions energy: -200.585 where: short stacking energy: -85.647 Base-Backbone interact. energy: 1.452 local terms energy: -153.386606 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -6.621 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -717.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.793935 (E_RNA) where: Base-Base interactions energy: -490.839 where: short stacking energy: -234.769 Base-Backbone interact. energy: -0.004 local terms energy: -226.950963 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -62.606 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -653.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.319076 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -209.805 Base-Backbone interact. energy: -0.339 local terms energy: -209.932958 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -64.696 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -684.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.170238 (E_RNA) where: Base-Base interactions energy: -461.606 where: short stacking energy: -213.535 Base-Backbone interact. energy: -0.405 local terms energy: -223.158810 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -58.178 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.708431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849899 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -196.996 Base-Backbone interact. energy: -0.621 local terms energy: -204.372663 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -533.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402690 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.760 local terms energy: -178.698174 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -44.542 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -493.324974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.324974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.411811 (E_RNA) where: Base-Base interactions energy: -305.802 where: short stacking energy: -162.214 Base-Backbone interact. energy: 1.986 local terms energy: -189.596346 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -447.302242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.302242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.558666 (E_RNA) where: Base-Base interactions energy: -276.561 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.060 local terms energy: -170.937806 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -418.937884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.937884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.353950 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.663 local terms energy: -148.692561 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -357.014963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.014963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.946159 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -96.379 Base-Backbone interact. energy: 1.345 local terms energy: -139.624487 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 1.931 (S_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: 209 Temperature: 1.350000 Total energy: -352.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.856322 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -85.432 Base-Backbone interact. energy: 1.138 local terms energy: -141.206654 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -718.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.266045 (E_RNA) where: Base-Base interactions energy: -495.970 where: short stacking energy: -231.797 Base-Backbone interact. energy: -0.471 local terms energy: -221.825748 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -646.040223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.040223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.342474 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -208.268 Base-Backbone interact. energy: -1.566 local terms energy: -214.935204 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -666.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.620605 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -209.790 Base-Backbone interact. energy: -0.754 local terms energy: -209.116596 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -56.710 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -595.072336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144601 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.313 local terms energy: -213.614893 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -59.571 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -566.244722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436349 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.179 local terms energy: -198.600134 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -473.941355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.941355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.922313 (E_RNA) where: Base-Base interactions energy: -289.841 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.230 local terms energy: -184.850935 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -26.334 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -414.856929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.856929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.053600 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -137.019 Base-Backbone interact. energy: 1.897 local terms energy: -159.048043 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -416.621429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758563 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.868 local terms energy: -167.780934 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -18.274 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -360.976812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.976812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188675 (E_RNA) where: Base-Base interactions energy: -218.299 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.401 local terms energy: -142.488724 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -20.518 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -357.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448183 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -107.027 Base-Backbone interact. energy: 0.202 local terms energy: -158.528881 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -709.512750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.512750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.647457 (E_RNA) where: Base-Base interactions energy: -475.434 where: short stacking energy: -225.745 Base-Backbone interact. energy: -0.311 local terms energy: -233.902661 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -63.194 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -690.659286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.659286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.984701 (E_RNA) where: Base-Base interactions energy: -465.451 where: short stacking energy: -200.867 Base-Backbone interact. energy: -0.990 local terms energy: -224.543314 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -54.427 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -623.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111677 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -185.172 Base-Backbone interact. energy: -1.575 local terms energy: -208.670041 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -51.949 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -561.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780501 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -170.617 Base-Backbone interact. energy: 0.652 local terms energy: -188.978982 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -561.162060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237215 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.792 local terms energy: -207.246358 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -469.932073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098275 (E_RNA) where: Base-Base interactions energy: -289.742 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.388 local terms energy: -179.968963 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -428.505657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.505657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144267 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.951 local terms energy: -161.493935 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -434.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987304 (E_RNA) where: Base-Base interactions energy: -276.082 where: short stacking energy: -129.813 Base-Backbone interact. energy: 0.006 local terms energy: -158.911122 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -23.705 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -374.319303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541027 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -108.621 Base-Backbone interact. energy: 0.914 local terms energy: -147.811057 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -335.197820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328409 (E_RNA) where: Base-Base interactions energy: -194.072 where: short stacking energy: -90.985 Base-Backbone interact. energy: 5.524 local terms energy: -147.780405 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -712.107887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.107887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.222321 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -235.517 Base-Backbone interact. energy: -1.038 local terms energy: -224.937968 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -62.915 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: 212 Temperature: 0.950000 Total energy: -696.364030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.364030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.414881 (E_RNA) where: Base-Base interactions energy: -465.337 where: short stacking energy: -211.948 Base-Backbone interact. energy: -0.030 local terms energy: -231.047728 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -59.016 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -625.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.102389 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -194.332 Base-Backbone interact. energy: -0.219 local terms energy: -223.320252 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -55.941 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -606.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790413 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -205.900 Base-Backbone interact. energy: -0.036 local terms energy: -215.392292 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -61.539 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -550.470386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627053 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.611 local terms energy: -186.070717 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -464.072821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.072821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.292414 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -151.966 Base-Backbone interact. energy: -1.452 local terms energy: -173.373554 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -451.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.137594 (E_RNA) where: Base-Base interactions energy: -292.419 where: short stacking energy: -115.287 Base-Backbone interact. energy: -1.067 local terms energy: -157.651815 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -24.848 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: 212 Temperature: 1.250000 Total energy: -392.681629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.681629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196422 (E_RNA) where: Base-Base interactions energy: -228.274 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.790 local terms energy: -164.132647 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -20.867 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -333.988424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.988424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.041565 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.702 local terms energy: -134.487920 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 4.053 (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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -320.195829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.195829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.683386 (E_RNA) where: Base-Base interactions energy: -193.676 where: short stacking energy: -79.599 Base-Backbone interact. energy: 1.103 local terms energy: -128.110121 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -3.580 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -733.654163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.654163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.710148 (E_RNA) where: Base-Base interactions energy: -487.120 where: short stacking energy: -234.208 Base-Backbone interact. energy: 0.837 local terms energy: -247.427188 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -64.346 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -670.035380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.035380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.584488 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -190.323 Base-Backbone interact. energy: -0.335 local terms energy: -217.342614 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -53.307 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -639.700501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.881389 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -211.609 Base-Backbone interact. energy: -0.770 local terms energy: -213.025295 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.836846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225250 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.437 local terms energy: -204.199954 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -572.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038874 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.366 local terms energy: -197.825752 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.907 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -496.195175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.195175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905786 (E_RNA) where: Base-Base interactions energy: -332.893 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.261 local terms energy: -164.274272 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -37.491 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -425.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.077482 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -132.924 Base-Backbone interact. energy: -1.028 local terms energy: -165.374537 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -401.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.700404 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.462 local terms energy: -152.715702 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -22.316 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -342.889360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.889360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.024697 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.791 local terms energy: -146.171821 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 3.135 (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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -320.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948229 (E_RNA) where: Base-Base interactions energy: -199.523 where: short stacking energy: -96.633 Base-Backbone interact. energy: 4.031 local terms energy: -125.456392 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -12.497 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -714.770251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.770251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.848946 (E_RNA) where: Base-Base interactions energy: -461.580 where: short stacking energy: -226.388 Base-Backbone interact. energy: -0.945 local terms energy: -252.324427 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -681.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.858459 (E_RNA) where: Base-Base interactions energy: -469.983 where: short stacking energy: -221.417 Base-Backbone interact. energy: -1.080 local terms energy: -210.794815 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -651.943916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.943916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.208361 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.575 local terms energy: -218.215227 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.266388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478087 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -189.192 Base-Backbone interact. energy: -1.255 local terms energy: -193.395011 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -46.938 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.527022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609070 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.449 local terms energy: -190.414180 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -513.372329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.372329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.422800 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -164.919 Base-Backbone interact. energy: 0.763 local terms energy: -180.539491 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.050 (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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -425.340470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.340470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.635309 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -123.186 Base-Backbone interact. energy: -2.437 local terms energy: -156.276618 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -34.695 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -416.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.274026 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.165 local terms energy: -168.749411 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -360.366539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.366539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.461168 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.819 local terms energy: -144.549889 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -336.709862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.709862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.833698 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -99.130 Base-Backbone interact. energy: -1.382 local terms energy: -134.350759 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -723.558755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.558755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.806022 (E_RNA) where: Base-Base interactions energy: -486.387 where: short stacking energy: -234.829 Base-Backbone interact. energy: -0.894 local terms energy: -236.525241 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -666.981341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.981341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.497027 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -220.957 Base-Backbone interact. energy: -2.493 local terms energy: -231.662942 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -682.861791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.861791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.470200 (E_RNA) where: Base-Base interactions energy: -466.965 where: short stacking energy: -198.529 Base-Backbone interact. energy: -0.598 local terms energy: -215.907559 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -61.359 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: 215 Temperature: 1.050000 Total energy: -576.397024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.397024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543067 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.130 local terms energy: -197.646696 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -39.051 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664375 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -172.802 Base-Backbone interact. energy: -1.216 local terms energy: -205.612371 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.184 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -468.608281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853172 (E_RNA) where: Base-Base interactions energy: -282.144 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.750 local terms energy: -185.959038 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -439.364962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.364962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.787130 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.654 local terms energy: -166.272151 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -376.730436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.730436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989367 (E_RNA) where: Base-Base interactions energy: -250.912 where: short stacking energy: -109.963 Base-Backbone interact. energy: 2.488 local terms energy: -128.565171 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -385.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.382018 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -119.775 Base-Backbone interact. energy: 0.755 local terms energy: -154.042796 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -27.006 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -351.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267540 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -78.846 Base-Backbone interact. energy: 4.293 local terms energy: -145.593835 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -14.764 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -673.977371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.977371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982429 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -212.760 Base-Backbone interact. energy: 0.591 local terms energy: -239.157812 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -62.324 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -696.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.632681 (E_RNA) where: Base-Base interactions energy: -466.987 where: short stacking energy: -215.546 Base-Backbone interact. energy: -1.089 local terms energy: -228.556274 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -680.035597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.428126 (E_RNA) where: Base-Base interactions energy: -458.299 where: short stacking energy: -202.868 Base-Backbone interact. energy: -1.164 local terms energy: -220.965027 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -600.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989575 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -189.383 Base-Backbone interact. energy: -0.290 local terms energy: -189.223892 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -582.296986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437601 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -189.851 Base-Backbone interact. energy: -0.849 local terms energy: -214.912147 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -57.008 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -469.794275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200353 (E_RNA) where: Base-Base interactions energy: -303.502 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.803 local terms energy: -165.895904 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -33.669 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -463.385548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.385548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754772 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.349 local terms energy: -168.934906 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -414.275259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.275259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.034108 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -128.965 Base-Backbone interact. energy: 2.381 local terms energy: -157.384016 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -30.904 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -355.767710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.941446 (E_RNA) where: Base-Base interactions energy: -215.761 where: short stacking energy: -104.029 Base-Backbone interact. energy: 0.089 local terms energy: -140.269924 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -19.266 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -344.762623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251259 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.683 local terms energy: -136.156031 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -10.543 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -677.056377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.056377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.467697 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.757 local terms energy: -238.179866 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -718.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.553055 (E_RNA) where: Base-Base interactions energy: -478.398 where: short stacking energy: -216.448 Base-Backbone interact. energy: -1.062 local terms energy: -239.093298 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -62.051 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -679.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.666652 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -207.040 Base-Backbone interact. energy: -0.186 local terms energy: -220.448717 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.009810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016799 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -178.156 Base-Backbone interact. energy: -0.451 local terms energy: -195.569249 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -604.707461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979354 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -199.568 Base-Backbone interact. energy: -1.219 local terms energy: -214.916688 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -57.568 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -490.340355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633237 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.777 local terms energy: -179.706440 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -35.481 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: 217 Temperature: 1.200000 Total energy: -453.309909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.309909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.614077 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.337 local terms energy: -180.226750 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.051 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -399.071920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.071920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.335526 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -123.420 Base-Backbone interact. energy: 0.984 local terms energy: -163.102461 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -32.437 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -440.664891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.664891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768250 (E_RNA) where: Base-Base interactions energy: -288.917 where: short stacking energy: -140.699 Base-Backbone interact. energy: 0.049 local terms energy: -151.899827 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -354.345301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.345301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.070484 (E_RNA) where: Base-Base interactions energy: -213.501 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.602 local terms energy: -140.967239 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -20.445 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -723.442387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.689823 (E_RNA) where: Base-Base interactions energy: -493.890 where: short stacking energy: -220.018 Base-Backbone interact. energy: 3.799 local terms energy: -233.599338 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -668.007064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.007064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.071961 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -209.630 Base-Backbone interact. energy: -0.757 local terms energy: -229.747401 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -62.109 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -673.707029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.903196 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -202.996 Base-Backbone interact. energy: -0.567 local terms energy: -232.262661 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -599.053064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273264 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -182.139 Base-Backbone interact. energy: -2.587 local terms energy: -209.793509 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -591.757358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022593 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -188.226 Base-Backbone interact. energy: -0.054 local terms energy: -207.776312 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -51.673 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: 218 Temperature: 1.150000 Total energy: -486.969681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162743 (E_RNA) where: Base-Base interactions energy: -314.295 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.684 local terms energy: -172.183082 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -450.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763224 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -128.259 Base-Backbone interact. energy: -1.349 local terms energy: -164.930345 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -25.569 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: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -395.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420973 (E_RNA) where: Base-Base interactions energy: -245.943 where: short stacking energy: -128.917 Base-Backbone interact. energy: 0.122 local terms energy: -149.599873 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -417.529525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.529525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662072 (E_RNA) where: Base-Base interactions energy: -258.763 where: short stacking energy: -123.527 Base-Backbone interact. energy: 1.378 local terms energy: -160.277657 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -359.867713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.867713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.603436 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.038 local terms energy: -147.607769 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -14.348 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -716.688743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.688743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.771504 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -223.195 Base-Backbone interact. energy: 0.292 local terms energy: -225.702578 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -671.274090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.274090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.821595 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -209.880 Base-Backbone interact. energy: -1.829 local terms energy: -241.845232 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -62.860 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -677.466345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.466345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.551043 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -213.012 Base-Backbone interact. energy: -0.092 local terms energy: -229.202425 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -62.287 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: 219 Temperature: 1.050000 Total energy: -624.178808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.178808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.210734 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -188.891 Base-Backbone interact. energy: -1.700 local terms energy: -209.965508 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -555.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701266 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -160.300 Base-Backbone interact. energy: 0.611 local terms energy: -188.948395 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -495.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.828940 (E_RNA) where: Base-Base interactions energy: -316.312 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.671 local terms energy: -178.846432 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -474.368822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.368822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428854 (E_RNA) where: Base-Base interactions energy: -298.479 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.801 local terms energy: -175.148511 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -35.200 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: 219 Temperature: 1.250000 Total energy: -462.829298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861033 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -139.822 Base-Backbone interact. energy: -1.295 local terms energy: -166.277171 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -406.729404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.729404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.009414 (E_RNA) where: Base-Base interactions energy: -263.782 where: short stacking energy: -114.561 Base-Backbone interact. energy: -1.275 local terms energy: -141.952757 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -25.268 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -361.191922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385241 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -103.105 Base-Backbone interact. energy: 1.722 local terms energy: -146.137610 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -23.891 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: 220 Temperature: 0.900000 Total energy: -726.699107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.874207 (E_RNA) where: Base-Base interactions energy: -506.337 where: short stacking energy: -228.129 Base-Backbone interact. energy: -0.677 local terms energy: -219.860175 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -667.190425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.190425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.491805 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -210.694 Base-Backbone interact. energy: -2.517 local terms energy: -234.838529 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -66.973 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -686.544048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.544048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.041897 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -209.373 Base-Backbone interact. energy: -1.564 local terms energy: -222.342316 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -61.501 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -617.359044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.359044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.536276 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -198.144 Base-Backbone interact. energy: -1.231 local terms energy: -220.531159 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -568.181335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512246 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.438 local terms energy: -192.742029 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -491.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534975 (E_RNA) where: Base-Base interactions energy: -312.678 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.796 local terms energy: -179.061319 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -453.762282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.800174 (E_RNA) where: Base-Base interactions energy: -289.897 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.278 local terms energy: -163.624646 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -448.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.061550 (E_RNA) where: Base-Base interactions energy: -275.929 where: short stacking energy: -137.623 Base-Backbone interact. energy: 0.154 local terms energy: -173.287374 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -30.883 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -434.440620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.440620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.692559 (E_RNA) where: Base-Base interactions energy: -292.286 where: short stacking energy: -109.766 Base-Backbone interact. energy: -1.239 local terms energy: -141.167811 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -342.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.235374 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -97.701 Base-Backbone interact. energy: -1.461 local terms energy: -130.246740 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -723.963868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.963868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.419490 (E_RNA) where: Base-Base interactions energy: -507.358 where: short stacking energy: -220.155 Base-Backbone interact. energy: -0.498 local terms energy: -216.563587 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -66.149 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -692.554093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.720744 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -216.751 Base-Backbone interact. energy: -0.600 local terms energy: -225.798315 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -652.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.400446 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -214.189 Base-Backbone interact. energy: 0.774 local terms energy: -222.602190 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -67.350 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -611.000815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302330 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -180.753 Base-Backbone interact. energy: -1.417 local terms energy: -197.533970 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -557.989767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312672 (E_RNA) where: Base-Base interactions energy: -349.873 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.506 local terms energy: -207.933960 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -496.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870173 (E_RNA) where: Base-Base interactions energy: -327.201 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.655 local terms energy: -169.014287 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -34.043 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -479.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470144 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -156.233 Base-Backbone interact. energy: -1.340 local terms energy: -173.465873 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -422.175002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.175002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.325321 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -118.487 Base-Backbone interact. energy: -1.119 local terms energy: -158.114681 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -436.665574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.665574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.921941 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -118.261 Base-Backbone interact. energy: 0.873 local terms energy: -171.878116 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -368.479072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.298822 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -101.428 Base-Backbone interact. energy: -1.045 local terms energy: -145.251233 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -18.974 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -707.971295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.971295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.438203 (E_RNA) where: Base-Base interactions energy: -489.410 where: short stacking energy: -218.610 Base-Backbone interact. energy: -1.146 local terms energy: -217.882448 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -63.275 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -685.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.695759 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -201.942 Base-Backbone interact. energy: 0.139 local terms energy: -231.667230 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -56.361 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: 222 Temperature: 1.000000 Total energy: -629.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.080210 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -190.632 Base-Backbone interact. energy: -0.448 local terms energy: -202.409596 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -607.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770204 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -191.546 Base-Backbone interact. energy: -0.590 local terms energy: -197.047199 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -56.183 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -562.772064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226366 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -177.768 Base-Backbone interact. energy: -0.332 local terms energy: -196.874931 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -510.454152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.454152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.931887 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -184.751987 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -48.752 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -442.060848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.060848 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.506 local terms energy: -174.825351 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -445.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.091922 (E_RNA) where: Base-Base interactions energy: -280.681 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.854 local terms energy: -162.557218 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -385.803111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.803111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978583 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -105.368 Base-Backbone interact. energy: -1.475 local terms energy: -136.033252 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -18.427 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -356.771994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.158601 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -99.131 Base-Backbone interact. energy: -1.710 local terms energy: -151.522472 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -718.211267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.211267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.403275 (E_RNA) where: Base-Base interactions energy: -491.243 where: short stacking energy: -213.340 Base-Backbone interact. energy: -1.573 local terms energy: -225.586602 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -692.869580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.869580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.982254 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -224.007 Base-Backbone interact. energy: 1.434 local terms energy: -219.873136 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -57.602 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -635.000942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.000942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.092009 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -185.101 Base-Backbone interact. energy: -1.499 local terms energy: -205.089688 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -48.868 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -598.217766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559131 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -195.201 Base-Backbone interact. energy: 0.152 local terms energy: -193.467735 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -55.045 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.701741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194725 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.176 local terms energy: -204.221442 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -45.082 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -497.723379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840158 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.976 local terms energy: -194.967658 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -486.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520770 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.764 local terms energy: -184.450831 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -429.639731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.639731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.707960 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.518 local terms energy: -155.325948 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -369.961399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132034 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -99.298 Base-Backbone interact. energy: -1.492 local terms energy: -139.032483 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -12.674 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -354.650208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.650208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.781956 (E_RNA) where: Base-Base interactions energy: -217.616 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.934 local terms energy: -136.231360 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -18.493 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -739.148904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.148904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.668689 (E_RNA) where: Base-Base interactions energy: -503.620 where: short stacking energy: -221.184 Base-Backbone interact. energy: 2.169 local terms energy: -238.218457 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -69.869 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -697.032818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.032818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.193723 (E_RNA) where: Base-Base interactions energy: -464.994 where: short stacking energy: -211.663 Base-Backbone interact. energy: -0.620 local terms energy: -231.579651 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -62.252 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -648.363786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.363786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.564176 (E_RNA) where: Base-Base interactions energy: -449.222 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.820 local terms energy: -198.522322 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -611.936689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005181 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -206.115 Base-Backbone interact. energy: 0.231 local terms energy: -194.392402 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -55.847 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -560.402790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741574 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.964 local terms energy: -190.429970 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.708 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -493.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.611872 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -146.284 Base-Backbone interact. energy: -1.209 local terms energy: -181.298957 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -37.170 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -448.607565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.933773 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.757 local terms energy: -170.559384 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -397.168806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468338 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.890 local terms energy: -159.562653 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -27.086 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -365.030862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.030862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.073524 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -100.976 Base-Backbone interact. energy: 0.224 local terms energy: -128.005483 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -6.851 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -354.810976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.810976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317439 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.601 local terms energy: -141.774340 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -720.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.967177 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -232.527 Base-Backbone interact. energy: 0.531 local terms energy: -222.192078 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 1.483 (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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -661.322722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.322722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.461680 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -209.220 Base-Backbone interact. energy: 0.032 local terms energy: -216.248570 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -669.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.914827 (E_RNA) where: Base-Base interactions energy: -470.127 where: short stacking energy: -211.561 Base-Backbone interact. energy: 3.129 local terms energy: -202.916149 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -606.284787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481565 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -185.675 Base-Backbone interact. energy: -1.359 local terms energy: -203.671358 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.243 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -551.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282837 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -168.542 Base-Backbone interact. energy: 0.622 local terms energy: -184.887682 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -40.957 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -502.765553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886035 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -148.228 Base-Backbone interact. energy: -1.378 local terms energy: -185.117887 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -421.658436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.705811 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -119.987 Base-Backbone interact. energy: -1.315 local terms energy: -162.412117 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -21.868 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -376.150947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.150947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.531751 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.281 local terms energy: -146.150238 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -358.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506459 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.150 local terms energy: -146.934442 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -358.458126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.458126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908526 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -97.091 Base-Backbone interact. energy: -0.497 local terms energy: -140.866511 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -20.620 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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -671.263124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.263124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.312029 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -202.975 Base-Backbone interact. energy: -0.597 local terms energy: -213.048274 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -53.450 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -703.006014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.006014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.293999 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -218.653 Base-Backbone interact. energy: -0.553 local terms energy: -217.689626 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -62.160 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -673.312437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.312437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.380936 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -205.038 Base-Backbone interact. energy: 0.581 local terms energy: -228.050077 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -58.960 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -606.875913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485273 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.599 local terms energy: -209.276455 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -52.460 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -553.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366714 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -155.818 Base-Backbone interact. energy: 1.043 local terms energy: -211.237435 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -48.496 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -490.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.114775 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -151.931 Base-Backbone interact. energy: 1.060 local terms energy: -180.047475 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -34.688 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -392.418182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.634408 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.336 local terms energy: -168.290230 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -32.028 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -410.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.084156 (E_RNA) where: Base-Base interactions energy: -241.921 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.124 local terms energy: -169.039233 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -377.567607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.041013 (E_RNA) where: Base-Base interactions energy: -213.387 where: short stacking energy: -104.997 Base-Backbone interact. energy: 2.222 local terms energy: -166.876729 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -24.295 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -360.126989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.126989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.297999 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -118.909 Base-Backbone interact. energy: 2.484 local terms energy: -130.423933 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -18.057 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -658.482948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.482948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.516341 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -202.316 Base-Backbone interact. energy: -1.015 local terms energy: -219.672721 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -698.746212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.746212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.906645 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -216.697 Base-Backbone interact. energy: -1.002 local terms energy: -223.055004 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -694.458132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.255182 (E_RNA) where: Base-Base interactions energy: -469.521 where: short stacking energy: -199.039 Base-Backbone interact. energy: -0.484 local terms energy: -225.250174 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 0.797 (S_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: 227 Temperature: 1.050000 Total energy: -606.328637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628809 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.926 local terms energy: -203.940451 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.864 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -530.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976307 (E_RNA) where: Base-Base interactions energy: -335.892 where: short stacking energy: -163.159 Base-Backbone interact. energy: -1.524 local terms energy: -193.559804 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -475.407160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.407160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.696069 (E_RNA) where: Base-Base interactions energy: -305.691 where: short stacking energy: -153.273 Base-Backbone interact. energy: 1.480 local terms energy: -171.485019 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -29.925 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -452.302852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.754505 (E_RNA) where: Base-Base interactions energy: -278.234 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.964 local terms energy: -173.557362 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -395.734439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.734439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661587 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.758 local terms energy: -169.995171 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -26.270 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -371.252270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.252270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.353355 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.184 local terms energy: -144.548408 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -353.921883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.921883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.299872 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -102.141 Base-Backbone interact. energy: 0.819 local terms energy: -147.975645 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 1.378 (S_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: 228 Temperature: 0.900000 Total energy: -675.475343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.475343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.520961 (E_RNA) where: Base-Base interactions energy: -453.516 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.820 local terms energy: -221.184600 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -54.263 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -698.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.187861 (E_RNA) where: Base-Base interactions energy: -483.830 where: short stacking energy: -216.516 Base-Backbone interact. energy: 0.468 local terms energy: -215.826589 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -56.456 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -685.891224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.891224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.150387 (E_RNA) where: Base-Base interactions energy: -478.367 where: short stacking energy: -213.714 Base-Backbone interact. energy: 0.657 local terms energy: -208.439589 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -585.020279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118269 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.092 local terms energy: -208.503450 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -53.857 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -512.871450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015574 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.608 local terms energy: -189.530510 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -494.631194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023528 (E_RNA) where: Base-Base interactions energy: -316.141 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.974 local terms energy: -177.908476 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -37.910 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -442.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.192922 (E_RNA) where: Base-Base interactions energy: -273.685 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.073 local terms energy: -169.434073 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -31.065 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -383.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271907 (E_RNA) where: Base-Base interactions energy: -229.642 where: short stacking energy: -115.857 Base-Backbone interact. energy: -2.159 local terms energy: -152.470670 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -397.670250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.471274 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -122.400 Base-Backbone interact. energy: 1.206 local terms energy: -149.943831 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -345.848698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.318459 (E_RNA) where: Base-Base interactions energy: -195.247 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.440 local terms energy: -150.630556 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -8.996 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -650.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.150408 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -189.583 Base-Backbone interact. energy: -1.790 local terms energy: -211.553795 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.826 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -693.192832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.192832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.255828 (E_RNA) where: Base-Base interactions energy: -471.349 where: short stacking energy: -220.045 Base-Backbone interact. energy: -0.454 local terms energy: -221.452640 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -672.286935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.286935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.383611 (E_RNA) where: Base-Base interactions energy: -452.308 where: short stacking energy: -198.844 Base-Backbone interact. energy: -0.823 local terms energy: -219.252076 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -55.350 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -555.833592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239972 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -162.187 Base-Backbone interact. energy: -1.095 local terms energy: -202.534863 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -40.869 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -494.165165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.165165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.310807 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -153.364 Base-Backbone interact. energy: -1.641 local terms energy: -192.639476 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -489.766370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971695 (E_RNA) where: Base-Base interactions energy: -306.829 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.413 local terms energy: -182.730087 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -35.565 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -476.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.524064 (E_RNA) where: Base-Base interactions energy: -305.271 where: short stacking energy: -130.389 Base-Backbone interact. energy: -1.394 local terms energy: -169.858992 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -25.360 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -405.778475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.778475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.042598 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -116.726 Base-Backbone interact. energy: -1.972 local terms energy: -172.006443 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -30.033 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -353.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712747 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -95.408 Base-Backbone interact. energy: -1.838 local terms energy: -145.005839 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -13.235 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -378.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058561 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.832 local terms energy: -130.196811 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -26.256 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -716.167269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.167269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.235975 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -214.217 Base-Backbone interact. energy: -1.702 local terms energy: -234.285676 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -645.618557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.618557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.699470 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -192.425 Base-Backbone interact. energy: -2.201 local terms energy: -214.544804 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -676.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.965600 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -208.153 Base-Backbone interact. energy: 1.984 local terms energy: -233.857621 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -577.572309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614383 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -188.676 Base-Backbone interact. energy: -1.681 local terms energy: -203.731946 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -52.973 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: 230 Temperature: 1.100000 Total energy: -508.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.851504 (E_RNA) where: Base-Base interactions energy: -315.379 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.537 local terms energy: -192.935247 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -46.645 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -484.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.499785 (E_RNA) where: Base-Base interactions energy: -306.808 where: short stacking energy: -151.258 Base-Backbone interact. energy: 1.302 local terms energy: -178.994632 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.690 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -415.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.254169 (E_RNA) where: Base-Base interactions energy: -259.680 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.528 local terms energy: -155.046141 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -435.720024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.720024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.474307 (E_RNA) where: Base-Base interactions energy: -279.212 where: short stacking energy: -114.980 Base-Backbone interact. energy: 0.272 local terms energy: -157.534414 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.754 (S_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: 230 Temperature: 1.300000 Total energy: -377.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.376428 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -107.745 Base-Backbone interact. energy: 1.412 local terms energy: -155.898619 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -348.935617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.935617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594782 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -104.843 Base-Backbone interact. energy: -1.379 local terms energy: -124.120823 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -699.247917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.247917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.669912 (E_RNA) where: Base-Base interactions energy: -470.166 where: short stacking energy: -202.968 Base-Backbone interact. energy: -1.420 local terms energy: -228.083740 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -58.336 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -702.329833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.329833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.531040 (E_RNA) where: Base-Base interactions energy: -480.981 where: short stacking energy: -223.124 Base-Backbone interact. energy: -1.880 local terms energy: -219.669889 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -638.800621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.808547 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -205.755 Base-Backbone interact. energy: -0.312 local terms energy: -214.611232 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -56.740 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232179 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -199.508 Base-Backbone interact. energy: -0.895 local terms energy: -205.546368 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -519.659199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659199 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.332 local terms energy: -188.389888 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -483.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.378847 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -147.882 Base-Backbone interact. energy: -1.153 local terms energy: -165.554700 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -472.884994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.126645 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -161.048 Base-Backbone interact. energy: 0.722 local terms energy: -180.194308 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -38.330 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -422.206274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.206274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.468174 (E_RNA) where: Base-Base interactions energy: -262.552 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.281 local terms energy: -160.196897 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -382.749665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127023 (E_RNA) where: Base-Base interactions energy: -237.176 where: short stacking energy: -100.329 Base-Backbone interact. energy: -2.208 local terms energy: -143.742851 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -378.552100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.552100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754599 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -104.214 Base-Backbone interact. energy: 3.384 local terms energy: -157.093569 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -702.494023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.494023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.659831 (E_RNA) where: Base-Base interactions energy: -479.931 where: short stacking energy: -216.128 Base-Backbone interact. energy: -0.897 local terms energy: -221.832386 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -59.067 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -683.637907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.637907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.757485 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -204.752 Base-Backbone interact. energy: 0.651 local terms energy: -221.701181 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -58.923 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -644.859269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.859269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.192799 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -185.046 Base-Backbone interact. energy: -1.317 local terms energy: -202.953461 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.584 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -590.890427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.093414 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -178.482 Base-Backbone interact. energy: -1.611 local terms energy: -208.918054 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -62.461 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -538.759405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297381 (E_RNA) where: Base-Base interactions energy: -320.163 where: short stacking energy: -168.167 Base-Backbone interact. energy: -1.490 local terms energy: -217.643919 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -56.143 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -457.000017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065152 (E_RNA) where: Base-Base interactions energy: -283.512 where: short stacking energy: -134.636 Base-Backbone interact. energy: -0.517 local terms energy: -173.035535 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -22.461 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -445.614987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.614987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.664585 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.796 local terms energy: -179.649560 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -33.365 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -389.364053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.364053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.406267 (E_RNA) where: Base-Base interactions energy: -239.952 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.966 local terms energy: -148.487617 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -377.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751652 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.393 local terms energy: -146.266451 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -11.839 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -376.579815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.827378 (E_RNA) where: Base-Base interactions energy: -218.343 where: short stacking energy: -107.963 Base-Backbone interact. energy: 0.061 local terms energy: -158.544946 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -714.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.546802 (E_RNA) where: Base-Base interactions energy: -483.534 where: short stacking energy: -218.245 Base-Backbone interact. energy: -0.874 local terms energy: -230.139304 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -61.891 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -694.840254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.840254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.955315 (E_RNA) where: Base-Base interactions energy: -476.652 where: short stacking energy: -223.131 Base-Backbone interact. energy: -1.160 local terms energy: -217.143332 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -644.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.586243 (E_RNA) where: Base-Base interactions energy: -444.626 where: short stacking energy: -193.528 Base-Backbone interact. energy: -1.186 local terms energy: -198.773588 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -49.786 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -546.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771323 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.385 local terms energy: -193.395417 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -42.697 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -563.475771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672302 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.917 local terms energy: -210.259033 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -471.317734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.750047 (E_RNA) where: Base-Base interactions energy: -288.718 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.563 local terms energy: -182.469782 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -34.978 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: 233 Temperature: 1.200000 Total energy: -445.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848348 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.151 local terms energy: -166.077660 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -27.375 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -404.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.639875 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -133.806 Base-Backbone interact. energy: -1.307 local terms energy: -148.411688 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -26.499 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -378.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435101 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -104.091 Base-Backbone interact. energy: -1.339 local terms energy: -163.547755 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -26.971 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: 233 Temperature: 1.350000 Total energy: -345.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.620342 (E_RNA) where: Base-Base interactions energy: -186.753 where: short stacking energy: -85.538 Base-Backbone interact. energy: 0.827 local terms energy: -159.694649 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -11.686 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -700.130057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.130057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162578 (E_RNA) where: Base-Base interactions energy: -473.023 where: short stacking energy: -215.316 Base-Backbone interact. energy: -0.318 local terms energy: -226.820871 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -684.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.855945 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -201.603 Base-Backbone interact. energy: -0.547 local terms energy: -235.029034 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -676.356463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.465948 (E_RNA) where: Base-Base interactions energy: -462.563 where: short stacking energy: -201.312 Base-Backbone interact. energy: -0.135 local terms energy: -213.767944 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -51.229 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -551.590257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697423 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -187.115 Base-Backbone interact. energy: -0.688 local terms energy: -198.443655 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -559.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475628 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -167.853 Base-Backbone interact. energy: 0.944 local terms energy: -200.545754 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -44.491 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -474.544042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686114 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -138.075 Base-Backbone interact. energy: 0.652 local terms energy: -180.095269 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -462.026468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175175 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -139.846 Base-Backbone interact. energy: 1.029 local terms energy: -177.163062 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -398.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.411669 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.098 local terms energy: -164.044177 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 1.140 (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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -361.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.437680 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.471 local terms energy: -148.056089 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -18.322 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: 234 Temperature: 1.350000 Total energy: -362.628448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.628448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.945671 (E_RNA) where: Base-Base interactions energy: -210.083 where: short stacking energy: -109.676 Base-Backbone interact. energy: 0.734 local terms energy: -153.597238 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -717.503179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.503179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.531004 (E_RNA) where: Base-Base interactions energy: -494.595 where: short stacking energy: -219.122 Base-Backbone interact. energy: -1.316 local terms energy: -221.620516 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -692.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.789478 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -205.492 Base-Backbone interact. energy: -0.978 local terms energy: -220.106603 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -64.129 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -650.167900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.167900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.231516 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -189.158 Base-Backbone interact. energy: -1.570 local terms energy: -201.468121 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -575.692982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154179 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -180.994 Base-Backbone interact. energy: 0.580 local terms energy: -203.904653 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -516.328808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.328808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.720579 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -151.688 Base-Backbone interact. energy: -1.092 local terms energy: -188.690839 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -40.134 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -509.475830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.635334 (E_RNA) where: Base-Base interactions energy: -313.605 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.161 local terms energy: -195.869514 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -48.471 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -422.212857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.556308 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.262 local terms energy: -168.664742 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -27.434 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -386.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.596692 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -99.121 Base-Backbone interact. energy: 1.249 local terms energy: -158.329807 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -13.417 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -410.428760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.428760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.491839 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.733 local terms energy: -154.339617 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -27.048 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -358.354360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.354360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.354360 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.794 local terms energy: -141.856741 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 0.900000 Total energy: -727.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.098667 (E_RNA) where: Base-Base interactions energy: -500.954 where: short stacking energy: -218.709 Base-Backbone interact. energy: -1.685 local terms energy: -225.459555 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -59.106 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -709.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.072914 (E_RNA) where: Base-Base interactions energy: -488.163 where: short stacking energy: -224.225 Base-Backbone interact. energy: -1.194 local terms energy: -219.716044 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -55.603 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: 236 Temperature: 1.000000 Total energy: -661.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.320281 (E_RNA) where: Base-Base interactions energy: -456.177 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.453 local terms energy: -204.689802 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -50.552 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -578.136185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283283 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -179.648 Base-Backbone interact. energy: -0.382 local terms energy: -204.628495 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -51.198 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -518.497016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.497016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692233 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.643 local terms energy: -193.757935 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -43.298 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -475.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.269510 (E_RNA) where: Base-Base interactions energy: -294.965 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.497 local terms energy: -179.808151 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -411.741918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.741918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.936657 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -121.028 Base-Backbone interact. energy: 0.976 local terms energy: -162.236821 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -35.289 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -377.383995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.383995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.899135 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -124.217 Base-Backbone interact. energy: 2.473 local terms energy: -123.664863 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -14.954 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -410.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.812169 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -112.348 Base-Backbone interact. energy: 0.184 local terms energy: -159.696687 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -354.638791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.638791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772116 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -106.753 Base-Backbone interact. energy: 3.708 local terms energy: -123.957299 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -720.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.244624 (E_RNA) where: Base-Base interactions energy: -482.948 where: short stacking energy: -210.248 Base-Backbone interact. energy: -0.934 local terms energy: -237.363135 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -61.758 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -708.532354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.532354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.576979 (E_RNA) where: Base-Base interactions energy: -482.655 where: short stacking energy: -231.697 Base-Backbone interact. energy: -1.726 local terms energy: -224.196449 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -59.546 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -666.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.193512 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -196.443 Base-Backbone interact. energy: 0.366 local terms energy: -204.028282 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -562.915710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410820 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -180.824 Base-Backbone interact. energy: 0.040 local terms energy: -186.839623 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.677 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -556.580639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701345 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -173.972 Base-Backbone interact. energy: -1.737 local terms energy: -202.131821 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -52.493 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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -480.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490372 (E_RNA) where: Base-Base interactions energy: -289.429 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.601 local terms energy: -190.460426 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -429.445577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163516 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.756 local terms energy: -157.530162 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -28.691 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -383.485267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.828830 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -115.687 Base-Backbone interact. energy: -1.413 local terms energy: -149.211090 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -22.493 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -352.815679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.815679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998289 (E_RNA) where: Base-Base interactions energy: -216.599 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.202 local terms energy: -136.197282 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -17.352 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -360.811013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.051103 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -115.978 Base-Backbone interact. energy: 2.086 local terms energy: -138.409426 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 1.240 (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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -714.252065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.302695 (E_RNA) where: Base-Base interactions energy: -484.899 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.901 local terms energy: -228.502485 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -62.064 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: 238 Temperature: 0.950000 Total energy: -713.427534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.427534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.098519 (E_RNA) where: Base-Base interactions energy: -493.721 where: short stacking energy: -203.850 Base-Backbone interact. energy: -1.220 local terms energy: -219.157078 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -59.869 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -664.584277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.584277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.612285 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.085 local terms energy: -210.667034 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -522.733914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750841 (E_RNA) where: Base-Base interactions energy: -334.519 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.597 local terms energy: -187.635207 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -495.917539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.990115 (E_RNA) where: Base-Base interactions energy: -296.599 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.287 local terms energy: -199.677922 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -39.173 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -460.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.239129 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -147.269 Base-Backbone interact. energy: -1.269 local terms energy: -163.694476 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -31.603 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -411.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.170074 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -119.214 Base-Backbone interact. energy: 1.381 local terms energy: -153.195565 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -394.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649742 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -119.391 Base-Backbone interact. energy: 2.188 local terms energy: -157.612307 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -23.896 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -349.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.148579 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -110.669 Base-Backbone interact. energy: 0.449 local terms energy: -136.665589 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -20.124 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -344.565520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.565520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.866247 (E_RNA) where: Base-Base interactions energy: -199.534 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.219 local terms energy: -145.112562 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -14.665 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -730.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.315858 (E_RNA) where: Base-Base interactions energy: -497.421 where: short stacking energy: -214.377 Base-Backbone interact. energy: -1.115 local terms energy: -231.780126 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -713.873279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.873279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.156130 (E_RNA) where: Base-Base interactions energy: -497.989 where: short stacking energy: -220.359 Base-Backbone interact. energy: -2.290 local terms energy: -213.877326 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -64.957 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -644.248544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.248544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.357167 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -194.220 Base-Backbone interact. energy: -0.385 local terms energy: -206.539979 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.687 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -526.284402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473819 (E_RNA) where: Base-Base interactions energy: -329.040 where: short stacking energy: -156.684 Base-Backbone interact. energy: -1.053 local terms energy: -196.380313 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -42.570 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -500.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034614 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -159.040 Base-Backbone interact. energy: 2.193 local terms energy: -168.291702 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.538 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -452.274929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.274929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380026 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.162 local terms energy: -179.096105 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -36.843 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -409.864965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.864965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.221382 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.581 local terms energy: -162.406613 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -379.582112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.582112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076212 (E_RNA) where: Base-Base interactions energy: -216.049 where: short stacking energy: -107.852 Base-Backbone interact. energy: 0.773 local terms energy: -165.800411 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -403.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090963 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -108.066 Base-Backbone interact. energy: -0.639 local terms energy: -148.823546 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -330.712725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.712725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951925 (E_RNA) where: Base-Base interactions energy: -192.430 where: short stacking energy: -90.667 Base-Backbone interact. energy: 2.304 local terms energy: -140.825932 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -16.706 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: 240 Temperature: 0.900000 Total energy: -717.281763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.281763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.354374 (E_RNA) where: Base-Base interactions energy: -493.225 where: short stacking energy: -218.457 Base-Backbone interact. energy: -1.527 local terms energy: -222.601699 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -63.312 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -715.432636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.432636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.472666 (E_RNA) where: Base-Base interactions energy: -479.859 where: short stacking energy: -219.970 Base-Backbone interact. energy: -0.870 local terms energy: -234.743978 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -640.865268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.865268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004277 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -174.605 Base-Backbone interact. energy: 0.914 local terms energy: -194.026103 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -552.117946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190689 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -178.672 Base-Backbone interact. energy: -0.212 local terms energy: -203.363837 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -51.189 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -524.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981419 (E_RNA) where: Base-Base interactions energy: -338.340 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.866 local terms energy: -185.774900 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -475.161695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.490303 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.078 local terms energy: -174.393303 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.053 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -394.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244589 (E_RNA) where: Base-Base interactions energy: -233.645 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.633 local terms energy: -160.965839 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -22.328 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -392.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327858 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -116.965 Base-Backbone interact. energy: -1.486 local terms energy: -150.277349 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -372.584961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.584961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216525 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -127.270 Base-Backbone interact. energy: 0.435 local terms energy: -146.794023 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -21.295 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -340.071819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.071819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439878 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -107.024 Base-Backbone interact. energy: -1.537 local terms energy: -138.015663 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -714.710420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.710420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.044794 (E_RNA) where: Base-Base interactions energy: -495.282 where: short stacking energy: -219.059 Base-Backbone interact. energy: -1.026 local terms energy: -218.737515 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -711.920667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.920667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.971847 (E_RNA) where: Base-Base interactions energy: -478.615 where: short stacking energy: -220.283 Base-Backbone interact. energy: -1.361 local terms energy: -231.995246 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -65.674 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: 241 Temperature: 1.000000 Total energy: -658.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.471517 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -191.934 Base-Backbone interact. energy: 0.263 local terms energy: -196.298794 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -529.741245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.979972 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.551 local terms energy: -187.478979 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -38.004 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -527.077280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.077280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753425 (E_RNA) where: Base-Base interactions energy: -320.823 where: short stacking energy: -145.116 Base-Backbone interact. energy: 0.535 local terms energy: -207.465400 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -44.339 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -508.417846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.417846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.431303 (E_RNA) where: Base-Base interactions energy: -322.511 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.233 local terms energy: -185.687625 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -400.591855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.591855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.100495 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -118.129 Base-Backbone interact. energy: 2.494 local terms energy: -174.266892 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -27.369 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -399.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.122075 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.735 local terms energy: -161.035186 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -374.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922987 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -106.207 Base-Backbone interact. energy: -1.086 local terms energy: -147.980570 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -16.502 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: 241 Temperature: 1.350000 Total energy: -337.180700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.180700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319905 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.894 local terms energy: -129.175270 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -712.771409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.771409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.792675 (E_RNA) where: Base-Base interactions energy: -488.046 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.708 local terms energy: -224.038819 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -55.217 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -730.846962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.247521 (E_RNA) where: Base-Base interactions energy: -502.369 where: short stacking energy: -223.191 Base-Backbone interact. energy: -1.753 local terms energy: -227.125638 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -653.355156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.355156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.486462 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -188.719 Base-Backbone interact. energy: -1.578 local terms energy: -210.663815 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -47.791 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -559.754671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185349 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -191.024 Base-Backbone interact. energy: -1.038 local terms energy: -207.972523 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -55.445 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -511.148049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917810 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.354 local terms energy: -195.357302 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.770 (S_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: 242 Temperature: 1.150000 Total energy: -506.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404783 (E_RNA) where: Base-Base interactions energy: -316.393 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.656 local terms energy: -189.355531 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -43.808 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -413.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.944684 (E_RNA) where: Base-Base interactions energy: -268.257 where: short stacking energy: -114.153 Base-Backbone interact. energy: 0.358 local terms energy: -146.045479 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -390.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.544100 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.917 local terms energy: -135.146615 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -368.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894400 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -111.091 Base-Backbone interact. energy: 1.027 local terms energy: -132.412867 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -13.188 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -345.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885161 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -102.863 Base-Backbone interact. energy: 0.398 local terms energy: -139.483847 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -704.342215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.342215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.348950 (E_RNA) where: Base-Base interactions energy: -481.071 where: short stacking energy: -207.777 Base-Backbone interact. energy: -1.670 local terms energy: -221.607996 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -718.399775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.578128 (E_RNA) where: Base-Base interactions energy: -488.004 where: short stacking energy: -214.628 Base-Backbone interact. energy: -0.973 local terms energy: -229.600952 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -63.502 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: 243 Temperature: 1.000000 Total energy: -649.657347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.657347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.833649 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -189.265 Base-Backbone interact. energy: -1.520 local terms energy: -209.660660 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -573.469409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788584 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -177.743 Base-Backbone interact. energy: -1.681 local terms energy: -218.220831 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -505.669913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.136819 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.375 local terms energy: -190.033182 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -44.496 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -499.212411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236661 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -155.100 Base-Backbone interact. energy: -2.629 local terms energy: -174.696409 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -445.060476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.060476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.396260 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -135.933 Base-Backbone interact. energy: 2.115 local terms energy: -169.202660 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -26.064 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -385.502985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.502985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914502 (E_RNA) where: Base-Base interactions energy: -223.301 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.493 local terms energy: -162.121278 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -22.269 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -382.799580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.458083 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.542 local terms energy: -145.185426 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -23.601 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -347.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423503 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.709 local terms energy: -121.611350 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -721.243341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.243341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.490824 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -219.819 Base-Backbone interact. energy: -1.749 local terms energy: -222.167923 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -711.751548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.751548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.124750 (E_RNA) where: Base-Base interactions energy: -480.787 where: short stacking energy: -212.151 Base-Backbone interact. energy: -2.514 local terms energy: -228.824399 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -62.016 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -640.736544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.736544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.774748 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -177.242 Base-Backbone interact. energy: 3.241 local terms energy: -196.768250 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -543.390424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563301 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -159.543 Base-Backbone interact. energy: -1.821 local terms energy: -200.295087 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -527.947656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.430223 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -157.161 Base-Backbone interact. energy: 0.570 local terms energy: -194.080998 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -494.226108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.778240 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -163.469 Base-Backbone interact. energy: -2.422 local terms energy: -173.226580 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -406.899324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.899324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.307709 (E_RNA) where: Base-Base interactions energy: -244.963 where: short stacking energy: -109.220 Base-Backbone interact. energy: 0.358 local terms energy: -162.702346 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -395.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.709957 (E_RNA) where: Base-Base interactions energy: -234.264 where: short stacking energy: -106.222 Base-Backbone interact. energy: -1.132 local terms energy: -160.313873 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -15.156 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -386.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407532 (E_RNA) where: Base-Base interactions energy: -236.167 where: short stacking energy: -114.140 Base-Backbone interact. energy: 1.463 local terms energy: -152.703072 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -26.463 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -353.590995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.590995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.859198 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -87.202 Base-Backbone interact. energy: -1.468 local terms energy: -146.045697 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -17.051 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -720.035714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.035714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.165673 (E_RNA) where: Base-Base interactions energy: -486.054 where: short stacking energy: -222.076 Base-Backbone interact. energy: -0.769 local terms energy: -233.342589 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -695.027722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.027722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.535898 (E_RNA) where: Base-Base interactions energy: -472.098 where: short stacking energy: -204.162 Base-Backbone interact. energy: -1.921 local terms energy: -221.516099 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -56.288 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -640.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.425882 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -185.839 Base-Backbone interact. energy: 2.237 local terms energy: -212.631678 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -543.881860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982886 (E_RNA) where: Base-Base interactions energy: -350.814 where: short stacking energy: -175.079 Base-Backbone interact. energy: -2.321 local terms energy: -190.847883 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -41.285 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -513.670083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.678501 (E_RNA) where: Base-Base interactions energy: -306.615 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.409 local terms energy: -206.655206 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -492.820031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.820031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.958667 (E_RNA) where: Base-Base interactions energy: -312.939 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.763 local terms energy: -179.256378 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -417.197441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.197441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.295819 (E_RNA) where: Base-Base interactions energy: -249.303 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.794 local terms energy: -167.198895 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -26.892 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -421.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.135712 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.867 local terms energy: -177.520079 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -27.643 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -360.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084571 (E_RNA) where: Base-Base interactions energy: -210.512 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.293 local terms energy: -150.279478 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -15.802 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -362.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.362586 (E_RNA) where: Base-Base interactions energy: -232.237 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.569 local terms energy: -129.556328 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -728.071575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.071575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.499001 (E_RNA) where: Base-Base interactions energy: -503.561 where: short stacking energy: -218.822 Base-Backbone interact. energy: -0.418 local terms energy: -224.519762 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -62.484 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -698.871669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.871669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.879802 (E_RNA) where: Base-Base interactions energy: -471.754 where: short stacking energy: -217.082 Base-Backbone interact. energy: -1.482 local terms energy: -225.643953 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -63.846 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: 246 Temperature: 1.000000 Total energy: -635.232053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.232053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.268495 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.837 local terms energy: -214.468568 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -524.047097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.047097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372049 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -157.495 Base-Backbone interact. energy: -1.506 local terms energy: -177.077023 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -525.729800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021308 (E_RNA) where: Base-Base interactions energy: -325.394 where: short stacking energy: -161.714 Base-Backbone interact. energy: -1.676 local terms energy: -198.951617 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -48.303 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -494.234158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.234158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927907 (E_RNA) where: Base-Base interactions energy: -317.697 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.301 local terms energy: -176.929336 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -36.789 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -392.121074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.121074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.159400 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.842 local terms energy: -158.996562 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -417.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.958447 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -130.227 Base-Backbone interact. energy: -3.268 local terms energy: -157.057133 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -372.279953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.516446 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.417 local terms energy: -152.926589 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -366.215318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339545 (E_RNA) where: Base-Base interactions energy: -231.636 where: short stacking energy: -103.813 Base-Backbone interact. energy: 0.196 local terms energy: -135.899118 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -16.690 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -724.654162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.654162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.001655 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -218.988 Base-Backbone interact. energy: -1.763 local terms energy: -229.303154 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -658.233226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.233226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.233226 (E_RNA) where: Base-Base interactions energy: -462.968 where: short stacking energy: -178.673 Base-Backbone interact. energy: -1.391 local terms energy: -193.874515 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -666.401300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.490755 (E_RNA) where: Base-Base interactions energy: -452.208 where: short stacking energy: -193.122 Base-Backbone interact. energy: -1.238 local terms energy: -213.044970 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -50.140 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -551.956055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777727 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.950 local terms energy: -197.298875 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -534.801294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.968902 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.412 local terms energy: -191.695923 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -456.893650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.893650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.121739 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -132.736 Base-Backbone interact. energy: -1.058 local terms energy: -178.737934 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -33.003 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -427.002935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478870 (E_RNA) where: Base-Base interactions energy: -259.638 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.002 local terms energy: -167.842061 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -434.027415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.027415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.197448 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.116 local terms energy: -161.717005 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -22.552 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -348.644981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.259711 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -104.274 Base-Backbone interact. energy: 1.355 local terms energy: -148.372462 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -24.300 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -405.889785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.889785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.980352 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -115.920 Base-Backbone interact. energy: -1.449 local terms energy: -139.073460 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -720.412047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.412047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.835318 (E_RNA) where: Base-Base interactions energy: -492.536 where: short stacking energy: -214.509 Base-Backbone interact. energy: 0.488 local terms energy: -228.787588 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -63.270 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -678.015889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.015889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192230 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -191.976 Base-Backbone interact. energy: 0.442 local terms energy: -198.159024 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -666.186959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.186959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.328893 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -204.720 Base-Backbone interact. energy: -0.941 local terms energy: -215.322763 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -61.189 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -548.629058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.735735 (E_RNA) where: Base-Base interactions energy: -351.269 where: short stacking energy: -191.314 Base-Backbone interact. energy: -1.115 local terms energy: -196.351707 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -498.647113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.886202 (E_RNA) where: Base-Base interactions energy: -308.374 where: short stacking energy: -160.478 Base-Backbone interact. energy: 0.885 local terms energy: -191.397055 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -519.263780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371995 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -157.588 Base-Backbone interact. energy: -1.093 local terms energy: -179.887814 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -38.075 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -429.469862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.469862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.523395 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.745 local terms energy: -174.963151 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -407.417529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.417529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.745557 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.110 local terms energy: -156.329625 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -21.187 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -419.445723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.445723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.518965 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.483 local terms energy: -158.613183 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -36.089 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: 248 Temperature: 1.350000 Total energy: -342.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.289314 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.993 local terms energy: -111.742409 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -11.254 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -734.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.154315 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -225.882 Base-Backbone interact. energy: -2.608 local terms energy: -229.236436 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -70.704 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -670.850190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.879679 (E_RNA) where: Base-Base interactions energy: -472.729 where: short stacking energy: -177.256 Base-Backbone interact. energy: 4.989 local terms energy: -203.140252 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -37.814 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -672.021985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.021985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.164891 (E_RNA) where: Base-Base interactions energy: -458.630 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.650 local terms energy: -212.884665 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -552.254085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.254085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293690 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.646 local terms energy: -204.678711 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -49.257 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -492.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276042 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.578 local terms energy: -185.218931 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -40.024 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.365631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781286 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -160.523 Base-Backbone interact. energy: 1.158 local terms energy: -175.357753 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -440.781711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.781711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.022230 (E_RNA) where: Base-Base interactions energy: -280.336 where: short stacking energy: -124.453 Base-Backbone interact. energy: -1.661 local terms energy: -159.024703 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -25.755 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -421.016476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.016476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.016476 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.550 local terms energy: -150.847409 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -405.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687392 (E_RNA) where: Base-Base interactions energy: -251.774 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.618 local terms energy: -153.295573 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -27.396 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -352.063227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.063227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169329 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -83.742 Base-Backbone interact. energy: 0.770 local terms energy: -149.952296 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -690.752910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.752910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.851015 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -172.456 Base-Backbone interact. energy: -2.058 local terms energy: -196.976961 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -38.374 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -699.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.778357 (E_RNA) where: Base-Base interactions energy: -477.997 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.778 local terms energy: -221.003784 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -60.804 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -648.572584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.572584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.612442 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -205.230 Base-Backbone interact. energy: -0.591 local terms energy: -218.739687 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -545.095719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709446 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.789 local terms energy: -201.649701 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -47.419 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -520.471408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574870 (E_RNA) where: Base-Base interactions energy: -335.797 where: short stacking energy: -159.872 Base-Backbone interact. energy: -1.130 local terms energy: -183.648152 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -500.603464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660975 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.040 local terms energy: -182.997198 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -43.087 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -426.453939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.453939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.859150 (E_RNA) where: Base-Base interactions energy: -250.585 where: short stacking energy: -115.455 Base-Backbone interact. energy: -1.780 local terms energy: -174.493700 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -26.732 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -468.008523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.008523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268532 (E_RNA) where: Base-Base interactions energy: -292.032 where: short stacking energy: -138.440 Base-Backbone interact. energy: 0.160 local terms energy: -176.397153 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -27.417 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -397.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.820610 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -115.584 Base-Backbone interact. energy: -1.124 local terms energy: -169.759266 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -22.435 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: 250 Temperature: 1.350000 Total energy: -343.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225588 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -91.557 Base-Backbone interact. energy: -2.063 local terms energy: -128.959179 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -687.649505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.673685 (E_RNA) where: Base-Base interactions energy: -478.614 where: short stacking energy: -191.308 Base-Backbone interact. energy: 1.355 local terms energy: -210.414944 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -43.518 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -703.324951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.324951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.521792 (E_RNA) where: Base-Base interactions energy: -480.642 where: short stacking energy: -223.232 Base-Backbone interact. energy: -0.727 local terms energy: -222.153026 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -62.921 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -654.824051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.824051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.998368 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -190.393 Base-Backbone interact. energy: -0.390 local terms energy: -217.020214 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -531.891445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240838 (E_RNA) where: Base-Base interactions energy: -346.346 where: short stacking energy: -148.599 Base-Backbone interact. energy: -1.192 local terms energy: -184.702559 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -37.378 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -551.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543759 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -177.527 Base-Backbone interact. energy: 0.486 local terms energy: -198.127154 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.078 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -476.903703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.456244 (E_RNA) where: Base-Base interactions energy: -301.337 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.967 local terms energy: -175.152207 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -33.448 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -422.370806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.370806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588206 (E_RNA) where: Base-Base interactions energy: -241.356 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.410 local terms energy: -179.822529 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -36.646 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -428.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.553269 (E_RNA) where: Base-Base interactions energy: -269.708 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.453 local terms energy: -158.392258 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -387.192577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.385332 (E_RNA) where: Base-Base interactions energy: -223.246 where: short stacking energy: -103.859 Base-Backbone interact. energy: 0.530 local terms energy: -164.669689 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -26.492 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: 251 Temperature: 1.350000 Total energy: -340.289548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.289548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586458 (E_RNA) where: Base-Base interactions energy: -187.753 where: short stacking energy: -95.171 Base-Backbone interact. energy: -1.193 local terms energy: -151.639673 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -13.258 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -728.710854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.710854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.895157 (E_RNA) where: Base-Base interactions energy: -498.571 where: short stacking energy: -240.801 Base-Backbone interact. energy: -1.050 local terms energy: -229.273949 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -69.103 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -669.580102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.580102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.698223 (E_RNA) where: Base-Base interactions energy: -457.789 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.310 local terms energy: -211.599090 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -45.709 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -674.061488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.061488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.579156 (E_RNA) where: Base-Base interactions energy: -448.526 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.751 local terms energy: -225.301992 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -63.958 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -564.587071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664669 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -172.833 Base-Backbone interact. energy: -1.314 local terms energy: -194.426616 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -51.872 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -513.340987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045767 (E_RNA) where: Base-Base interactions energy: -322.564 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.612 local terms energy: -190.869476 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.770 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -483.495390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433217 (E_RNA) where: Base-Base interactions energy: -313.251 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.758 local terms energy: -170.423992 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.938 (S_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: 252 Temperature: 1.200000 Total energy: -458.329976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.412766 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.147 local terms energy: -166.502017 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -427.710752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.710752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853029 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -121.284 Base-Backbone interact. energy: -1.359 local terms energy: -165.598914 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -19.725 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -379.992410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.992410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245484 (E_RNA) where: Base-Base interactions energy: -225.657 where: short stacking energy: -100.803 Base-Backbone interact. energy: -1.898 local terms energy: -152.690887 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -24.140 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -351.339152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.339152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.432805 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -105.313 Base-Backbone interact. energy: 0.075 local terms energy: -130.928726 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -19.028 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -730.490194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.490194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.104439 (E_RNA) where: Base-Base interactions energy: -487.580 where: short stacking energy: -214.703 Base-Backbone interact. energy: -0.681 local terms energy: -242.843311 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -63.266 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -713.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.323349 (E_RNA) where: Base-Base interactions energy: -478.649 where: short stacking energy: -223.778 Base-Backbone interact. energy: -2.021 local terms energy: -232.653087 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -61.385 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: 253 Temperature: 1.000000 Total energy: -673.749444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.749444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.932885 (E_RNA) where: Base-Base interactions energy: -464.711 where: short stacking energy: -183.639 Base-Backbone interact. energy: -1.602 local terms energy: -207.619271 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -495.083367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.296335 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.909 local terms energy: -174.476114 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -547.477401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578116 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.787 local terms energy: -190.742159 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -466.005059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073454 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -147.695 Base-Backbone interact. energy: 0.142 local terms energy: -191.580189 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -36.181 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -460.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832454 (E_RNA) where: Base-Base interactions energy: -305.914 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.827 local terms energy: -154.091554 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -27.774 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -408.196258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.196258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806340 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -112.952 Base-Backbone interact. energy: -1.283 local terms energy: -164.801991 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -27.111 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -392.727879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.542101 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -124.287 Base-Backbone interact. energy: 7.007 local terms energy: -153.839126 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.814 (S_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: 253 Temperature: 1.350000 Total energy: -371.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621973 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -113.125 Base-Backbone interact. energy: 0.641 local terms energy: -155.242257 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -21.426 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -718.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.638472 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -207.110 Base-Backbone interact. energy: -1.406 local terms energy: -236.552306 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -64.766 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -698.078013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.078013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.310760 (E_RNA) where: Base-Base interactions energy: -463.943 where: short stacking energy: -213.276 Base-Backbone interact. energy: -2.027 local terms energy: -232.340293 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.437 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -671.207260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.207260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.221827 (E_RNA) where: Base-Base interactions energy: -461.737 where: short stacking energy: -189.905 Base-Backbone interact. energy: -0.870 local terms energy: -208.615377 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -544.676915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.676915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309252 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -162.509 Base-Backbone interact. energy: 0.935 local terms energy: -190.858353 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -40.437 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -492.138663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.138663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389921 (E_RNA) where: Base-Base interactions energy: -313.556 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.247 local terms energy: -178.586804 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -34.726 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -467.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.133973 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -138.593 Base-Backbone interact. energy: 1.477 local terms energy: -183.990576 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -414.349297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447779 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -123.068 Base-Backbone interact. energy: -1.703 local terms energy: -151.419086 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -18.743 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -396.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.215646 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -104.855 Base-Backbone interact. energy: -1.177 local terms energy: -145.214715 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -376.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432998 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -108.945 Base-Backbone interact. energy: -1.644 local terms energy: -148.427463 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -15.745 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -359.671321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.671321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.094622 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -102.428 Base-Backbone interact. energy: -1.216 local terms energy: -125.308604 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -731.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.381671 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -220.764 Base-Backbone interact. energy: -0.725 local terms energy: -245.921364 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -700.924003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.924003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030855 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.875 local terms energy: -229.089026 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -59.688 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: 255 Temperature: 1.000000 Total energy: -682.112560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.112560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.194879 (E_RNA) where: Base-Base interactions energy: -454.688 where: short stacking energy: -203.312 Base-Backbone interact. energy: -1.771 local terms energy: -225.735626 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -565.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820806 (E_RNA) where: Base-Base interactions energy: -360.706 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.569 local terms energy: -204.545429 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -45.387 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -514.700094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152582 (E_RNA) where: Base-Base interactions energy: -315.396 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.079 local terms energy: -199.677448 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -39.768 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -498.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220326 (E_RNA) where: Base-Base interactions energy: -324.002 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.951 local terms energy: -174.267227 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -37.626 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -403.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398471 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.994 local terms energy: -155.939521 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -366.927448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.927448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.678924 (E_RNA) where: Base-Base interactions energy: -237.084 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.167 local terms energy: -130.428041 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -19.246 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -364.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.520271 (E_RNA) where: Base-Base interactions energy: -219.185 where: short stacking energy: -109.215 Base-Backbone interact. energy: -1.515 local terms energy: -143.819525 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -346.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.014879 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -102.762 Base-Backbone interact. energy: 3.454 local terms energy: -138.696198 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -12.564 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -720.643454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163028 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -215.155 Base-Backbone interact. energy: -1.603 local terms energy: -238.122455 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -70.799 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -697.101246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.101246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.135518 (E_RNA) where: Base-Base interactions energy: -468.735 where: short stacking energy: -220.139 Base-Backbone interact. energy: -1.046 local terms energy: -227.354585 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -60.751 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: 256 Temperature: 1.000000 Total energy: -669.540523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.694773 (E_RNA) where: Base-Base interactions energy: -456.613 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.328 local terms energy: -212.754572 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -53.756 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -543.997193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352564 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.709 local terms energy: -180.286617 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -41.776 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -526.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820919 (E_RNA) where: Base-Base interactions energy: -333.451 where: short stacking energy: -161.382 Base-Backbone interact. energy: -2.574 local terms energy: -190.795772 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -39.663 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -491.125294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371393 (E_RNA) where: Base-Base interactions energy: -293.437 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.646 local terms energy: -197.289051 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.053 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -445.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.224870 (E_RNA) where: Base-Base interactions energy: -271.874 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.597 local terms energy: -172.753737 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -387.606605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.606605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832379 (E_RNA) where: Base-Base interactions energy: -242.527 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.583 local terms energy: -144.722256 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -30.080 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -367.851417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.851417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572686 (E_RNA) where: Base-Base interactions energy: -220.525 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.427 local terms energy: -147.620587 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.721 (S_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: -344.171631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.581290 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.452 local terms energy: -144.622600 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -18.439 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: 257 Temperature: 0.900000 Total energy: -704.426343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.426343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882577 (E_RNA) where: Base-Base interactions energy: -479.885 where: short stacking energy: -212.999 Base-Backbone interact. energy: -2.891 local terms energy: -222.105855 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -59.055 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -696.916667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.206592 (E_RNA) where: Base-Base interactions energy: -471.389 where: short stacking energy: -218.232 Base-Backbone interact. energy: -0.003 local terms energy: -225.813879 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -59.218 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -672.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.929801 (E_RNA) where: Base-Base interactions energy: -476.881 where: short stacking energy: -200.514 Base-Backbone interact. energy: -0.097 local terms energy: -195.951866 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -51.394 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -554.103153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275340 (E_RNA) where: Base-Base interactions energy: -357.808 where: short stacking energy: -164.653 Base-Backbone interact. energy: -1.903 local terms energy: -194.563929 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -36.748 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -541.803895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.962053 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -173.048 Base-Backbone interact. energy: -2.391 local terms energy: -179.850004 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.600 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -499.219770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.275518 (E_RNA) where: Base-Base interactions energy: -313.211 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.652 local terms energy: -185.412215 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -440.769290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864761 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.752 local terms energy: -164.816367 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -391.022854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.022854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741397 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.980 local terms energy: -167.039666 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 1.719 (S_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: 257 Temperature: 1.300000 Total energy: -370.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.970403 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.027 local terms energy: -144.885355 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -19.620 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: 257 Temperature: 1.350000 Total energy: -336.527954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.527954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559752 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -100.352 Base-Backbone interact. energy: 2.548 local terms energy: -125.958574 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -729.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.751747 (E_RNA) where: Base-Base interactions energy: -487.495 where: short stacking energy: -226.801 Base-Backbone interact. energy: -2.291 local terms energy: -239.965448 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -67.241 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -679.507751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.507751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.563455 (E_RNA) where: Base-Base interactions energy: -461.207 where: short stacking energy: -206.435 Base-Backbone interact. energy: -0.603 local terms energy: -217.753964 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -57.796 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -692.703412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.703412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.783224 (E_RNA) where: Base-Base interactions energy: -486.149 where: short stacking energy: -204.055 Base-Backbone interact. energy: -1.419 local terms energy: -205.214626 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -54.809 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.881877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125250 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -181.380 Base-Backbone interact. energy: -1.621 local terms energy: -209.362057 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -524.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862991 (E_RNA) where: Base-Base interactions energy: -340.405 where: short stacking energy: -167.016 Base-Backbone interact. energy: -1.496 local terms energy: -182.962061 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -38.755 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -495.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.691195 (E_RNA) where: Base-Base interactions energy: -308.671 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.114 local terms energy: -186.906372 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -37.861 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -458.310929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.310929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491587 (E_RNA) where: Base-Base interactions energy: -283.763 where: short stacking energy: -128.514 Base-Backbone interact. energy: -2.035 local terms energy: -172.693968 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -366.327472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.327472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172704 (E_RNA) where: Base-Base interactions energy: -215.863 where: short stacking energy: -114.222 Base-Backbone interact. energy: -1.213 local terms energy: -150.097423 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -24.925 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -353.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.837791 (E_RNA) where: Base-Base interactions energy: -210.686 where: short stacking energy: -87.102 Base-Backbone interact. energy: -1.477 local terms energy: -141.675381 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -11.140 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: 258 Temperature: 1.350000 Total energy: -353.304799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.181556 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -109.080 Base-Backbone interact. energy: 0.614 local terms energy: -142.333023 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -16.282 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -712.024785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.024785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.102035 (E_RNA) where: Base-Base interactions energy: -482.659 where: short stacking energy: -225.616 Base-Backbone interact. energy: -2.045 local terms energy: -227.397739 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -675.699431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.699431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.704544 (E_RNA) where: Base-Base interactions energy: -464.747 where: short stacking energy: -196.015 Base-Backbone interact. energy: -1.117 local terms energy: -209.840510 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.724 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -665.822543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.822543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.899045 (E_RNA) where: Base-Base interactions energy: -449.626 where: short stacking energy: -210.165 Base-Backbone interact. energy: -0.707 local terms energy: -215.566306 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -56.363 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -560.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.367895 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -161.553 Base-Backbone interact. energy: -1.153 local terms energy: -198.584804 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -50.547 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -536.382302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732038 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -162.661 Base-Backbone interact. energy: -1.715 local terms energy: -182.718210 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -39.605 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -493.454871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.576560 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.423 local terms energy: -193.561774 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.225 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -454.976998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.976998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.041887 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.478 local terms energy: -178.065629 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -386.355387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.355387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839184 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -105.986 Base-Backbone interact. energy: 0.751 local terms energy: -149.896086 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -20.789 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: 259 Temperature: 1.300000 Total energy: -350.213445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692193 (E_RNA) where: Base-Base interactions energy: -211.964 where: short stacking energy: -100.974 Base-Backbone interact. energy: 0.034 local terms energy: -138.762055 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -11.955 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -359.717961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803443 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -100.582 Base-Backbone interact. energy: 3.014 local terms energy: -142.942258 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -711.974462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.011052 (E_RNA) where: Base-Base interactions energy: -482.145 where: short stacking energy: -214.039 Base-Backbone interact. energy: -1.070 local terms energy: -228.795851 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -59.673 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -707.735983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.735983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.013758 (E_RNA) where: Base-Base interactions energy: -471.991 where: short stacking energy: -217.861 Base-Backbone interact. energy: -2.394 local terms energy: -233.629445 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -665.063470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.063470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.102447 (E_RNA) where: Base-Base interactions energy: -460.799 where: short stacking energy: -202.616 Base-Backbone interact. energy: -0.376 local terms energy: -203.927893 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -570.962228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176015 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -170.708 Base-Backbone interact. energy: 0.549 local terms energy: -198.112648 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -47.343 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -529.733851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815441 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.362 local terms energy: -180.204088 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -467.239824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.329603 (E_RNA) where: Base-Base interactions energy: -306.782 where: short stacking energy: -147.306 Base-Backbone interact. energy: 0.152 local terms energy: -160.699819 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -36.395 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -436.692830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.786781 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -125.128 Base-Backbone interact. energy: -1.291 local terms energy: -168.502391 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -27.458 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -403.946650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.946650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.652780 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -111.803 Base-Backbone interact. energy: -0.763 local terms energy: -151.830952 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -22.656 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -372.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.590064 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -98.554 Base-Backbone interact. energy: 0.137 local terms energy: -149.106719 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 3.224 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -359.663079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222474 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -99.047 Base-Backbone interact. energy: 0.857 local terms energy: -145.706130 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -713.722886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.884999 (E_RNA) where: Base-Base interactions energy: -481.791 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.624 local terms energy: -231.469608 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -60.384 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -718.231003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.231003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.564312 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.569 local terms energy: -234.132008 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -674.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.117555 (E_RNA) where: Base-Base interactions energy: -458.755 where: short stacking energy: -213.165 Base-Backbone interact. energy: 0.311 local terms energy: -216.673736 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -61.561 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -541.890494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.890494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034406 (E_RNA) where: Base-Base interactions energy: -329.730 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.245 local terms energy: -212.059498 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -543.341062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.404861 (E_RNA) where: Base-Base interactions energy: -350.148 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.836 local terms energy: -192.420741 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -485.516632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.516632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.641799 (E_RNA) where: Base-Base interactions energy: -306.050 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.687 local terms energy: -178.904336 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -36.529 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -450.345080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.670744 (E_RNA) where: Base-Base interactions energy: -287.403 where: short stacking energy: -119.988 Base-Backbone interact. energy: 0.128 local terms energy: -163.394948 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -382.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066206 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.936 local terms energy: -150.875332 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 1.392 (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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -380.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463181 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.928 local terms energy: -139.638523 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -22.609 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -347.265032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.265032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.900357 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.913 local terms energy: -129.194179 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -10.979 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -725.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.929252 (E_RNA) where: Base-Base interactions energy: -496.306 where: short stacking energy: -215.097 Base-Backbone interact. energy: -0.858 local terms energy: -228.765659 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -62.444 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -688.904130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.904130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.031849 (E_RNA) where: Base-Base interactions energy: -471.143 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.232 local terms energy: -217.656752 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -56.911 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -653.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.671292 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -208.468 Base-Backbone interact. energy: -1.445 local terms energy: -208.695107 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -60.122 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -533.398613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.807883 (E_RNA) where: Base-Base interactions energy: -359.175 where: short stacking energy: -166.420 Base-Backbone interact. energy: 3.473 local terms energy: -178.105937 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -548.643488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928826 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -162.597 Base-Backbone interact. energy: -2.313 local terms energy: -187.426322 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -36.342 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -487.388531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.388531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741598 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -130.428 Base-Backbone interact. energy: 1.074 local terms energy: -183.355436 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -427.890937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.890937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.360265 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -117.766 Base-Backbone interact. energy: 0.181 local terms energy: -181.559247 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -364.603694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852186 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -104.282 Base-Backbone interact. energy: 0.469 local terms energy: -155.902756 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -13.807 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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -364.068914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.068914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211729 (E_RNA) where: Base-Base interactions energy: -239.698 where: short stacking energy: -102.875 Base-Backbone interact. energy: 2.644 local terms energy: -127.157740 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -11.892 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -346.906847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042622 (E_RNA) where: Base-Base interactions energy: -215.331 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.374 local terms energy: -132.337065 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. 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: -715.169043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.169043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.497979 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -206.293 Base-Backbone interact. energy: -1.843 local terms energy: -239.380200 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -62.859 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -685.251711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.569250 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -203.800 Base-Backbone interact. energy: -0.712 local terms energy: -227.125240 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -56.683 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -653.731956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.731956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.771865 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -201.094 Base-Backbone interact. energy: -0.407 local terms energy: -211.301366 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -51.505 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -547.011980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374621 (E_RNA) where: Base-Base interactions energy: -347.997 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.079 local terms energy: -199.298676 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -36.935 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -547.754877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266578 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -166.719 Base-Backbone interact. energy: -1.253 local terms energy: -192.014589 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -504.132918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207171 (E_RNA) where: Base-Base interactions energy: -309.407 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.180 local terms energy: -195.620847 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -40.536 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -419.617719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.617719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.402664 (E_RNA) where: Base-Base interactions energy: -250.770 where: short stacking energy: -117.630 Base-Backbone interact. energy: 0.299 local terms energy: -169.931493 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.785 (S_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: 263 Temperature: 1.250000 Total energy: -395.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332923 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.542 local terms energy: -150.318425 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -37.396 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -369.562588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.839115 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.363 local terms energy: -153.531231 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -18.093 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -348.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.250769 (E_RNA) where: Base-Base interactions energy: -218.905 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.651 local terms energy: -134.694104 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. 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: -728.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.806020 (E_RNA) where: Base-Base interactions energy: -496.082 where: short stacking energy: -228.485 Base-Backbone interact. energy: -1.766 local terms energy: -230.958198 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -67.201 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -676.596729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.596729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.659517 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -195.032 Base-Backbone interact. energy: 0.610 local terms energy: -228.534404 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -55.266 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -661.275047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.438275 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -196.253 Base-Backbone interact. energy: -0.797 local terms energy: -204.815467 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -544.249990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768356 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.364 local terms energy: -200.284313 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -39.718 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -525.611315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.611315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784156 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -155.227 Base-Backbone interact. energy: -1.392 local terms energy: -179.826157 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -512.619590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.619590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721021 (E_RNA) where: Base-Base interactions energy: -338.622 where: short stacking energy: -162.017 Base-Backbone interact. energy: 0.254 local terms energy: -174.352685 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -38.407 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -477.276911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.348705 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.176 local terms energy: -169.590817 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -37.478 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -401.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.474642 (E_RNA) where: Base-Base interactions energy: -226.926 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.585 local terms energy: -173.963255 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -365.256190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.845120 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.364 local terms energy: -137.308058 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -14.333 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -380.146054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.576225 (E_RNA) where: Base-Base interactions energy: -224.492 where: short stacking energy: -102.747 Base-Backbone interact. energy: 0.072 local terms energy: -157.156017 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -720.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.292518 (E_RNA) where: Base-Base interactions energy: -489.803 where: short stacking energy: -214.489 Base-Backbone interact. energy: -0.754 local terms energy: -230.736097 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -65.822 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -674.041829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.879177 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -207.617 Base-Backbone interact. energy: -1.692 local terms energy: -221.736022 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -61.087 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -645.639357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.639357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.782876 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -187.689 Base-Backbone interact. energy: 0.243 local terms energy: -193.369831 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -42.709 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -554.121640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616669 (E_RNA) where: Base-Base interactions energy: -358.441 where: short stacking energy: -158.715 Base-Backbone interact. energy: -1.235 local terms energy: -194.940438 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -41.466 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -523.702299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.933859 (E_RNA) where: Base-Base interactions energy: -337.088 where: short stacking energy: -175.487 Base-Backbone interact. energy: -1.118 local terms energy: -185.727880 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -516.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919734 (E_RNA) where: Base-Base interactions energy: -342.189 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.848 local terms energy: -173.883367 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -44.460 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -461.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.332939 (E_RNA) where: Base-Base interactions energy: -284.996 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.391 local terms energy: -176.946189 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -39.648 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -429.655758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.655758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.799898 (E_RNA) where: Base-Base interactions energy: -261.315 where: short stacking energy: -134.967 Base-Backbone interact. energy: 2.007 local terms energy: -170.491417 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -382.436597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.436597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220902 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -113.523 Base-Backbone interact. energy: 2.176 local terms energy: -158.017289 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -16.745 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -354.453891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524269 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -103.477 Base-Backbone interact. energy: 0.789 local terms energy: -140.672593 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -10.377 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -711.579380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.579380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.628145 (E_RNA) where: Base-Base interactions energy: -480.920 where: short stacking energy: -209.985 Base-Backbone interact. energy: -0.742 local terms energy: -229.965977 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -66.331 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -675.695335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.695335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.816333 (E_RNA) where: Base-Base interactions energy: -461.170 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.889 local terms energy: -213.757846 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -56.557 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -669.498430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.856348 (E_RNA) where: Base-Base interactions energy: -455.930 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.904 local terms energy: -213.022254 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -570.540146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818902 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -148.651 Base-Backbone interact. energy: -1.418 local terms energy: -194.757976 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -39.585 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -516.956512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142190 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -167.339 Base-Backbone interact. energy: -1.273 local terms energy: -197.687375 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -45.318 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -496.872100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.151339 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.067 local terms energy: -181.311657 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -39.010 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -459.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.154391 (E_RNA) where: Base-Base interactions energy: -286.564 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.856 local terms energy: -172.734144 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -404.365250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.365250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.412911 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -126.762 Base-Backbone interact. energy: -1.315 local terms energy: -150.996523 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -369.238190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.238190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.455134 (E_RNA) where: Base-Base interactions energy: -220.779 where: short stacking energy: -103.347 Base-Backbone interact. energy: -1.304 local terms energy: -147.371483 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -344.829513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923926 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.102 local terms energy: -144.075786 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -14.812 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -733.043040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.043040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.278922 (E_RNA) where: Base-Base interactions energy: -493.430 where: short stacking energy: -218.560 Base-Backbone interact. energy: -0.621 local terms energy: -239.227383 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -688.333723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.333723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.394116 (E_RNA) where: Base-Base interactions energy: -472.008 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.963 local terms energy: -215.423628 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -663.016999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.016999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.134823 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -209.509 Base-Backbone interact. energy: -0.530 local terms energy: -206.034505 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -51.036 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.267781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392951 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.586 local terms energy: -182.457307 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -40.742 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -483.869834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875974 (E_RNA) where: Base-Base interactions energy: -311.465 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.383 local terms energy: -172.793311 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -26.347 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -475.667312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.724983 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.351 local terms energy: -196.482957 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -38.427 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -451.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.927526 (E_RNA) where: Base-Base interactions energy: -271.026 where: short stacking energy: -126.421 Base-Backbone interact. energy: -1.062 local terms energy: -179.839143 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -33.242 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -398.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.266741 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.641 local terms energy: -159.998694 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -397.507021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.708271 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -125.595 Base-Backbone interact. energy: -1.015 local terms energy: -148.368535 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -26.897 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -333.274031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.274031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334158 (E_RNA) where: Base-Base interactions energy: -201.339 where: short stacking energy: -79.699 Base-Backbone interact. energy: -1.920 local terms energy: -130.075917 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -726.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.277759 (E_RNA) where: Base-Base interactions energy: -504.862 where: short stacking energy: -223.292 Base-Backbone interact. energy: 2.468 local terms energy: -224.884391 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -65.746 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -660.788214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.069463 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -210.047 Base-Backbone interact. energy: 0.137 local terms energy: -219.289431 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -51.722 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -669.648602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.648602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.660461 (E_RNA) where: Base-Base interactions energy: -453.870 where: short stacking energy: -216.364 Base-Backbone interact. energy: 0.653 local terms energy: -216.443663 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -59.130 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -569.346396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561211 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -167.394 Base-Backbone interact. energy: -1.135 local terms energy: -196.903921 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -506.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974553 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -159.686 Base-Backbone interact. energy: 1.740 local terms energy: -195.582052 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -40.693 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -458.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294798 (E_RNA) where: Base-Base interactions energy: -278.174 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.152 local terms energy: -179.968752 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -415.081547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.081547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.437180 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -123.869 Base-Backbone interact. energy: 0.207 local terms energy: -169.596176 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -457.618433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.618433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.038787 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.231 local terms energy: -173.809784 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -34.448 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -403.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.049507 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -95.813 Base-Backbone interact. energy: -2.903 local terms energy: -157.687389 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -335.658762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.856173 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -90.710 Base-Backbone interact. energy: -1.056 local terms energy: -137.666508 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -14.075 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: 269 Temperature: 0.900000 Total energy: -726.825893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.825893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.473876 (E_RNA) where: Base-Base interactions energy: -494.635 where: short stacking energy: -233.092 Base-Backbone interact. energy: -1.173 local terms energy: -231.665755 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -67.455 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: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -678.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.845056 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -211.234 Base-Backbone interact. energy: -0.928 local terms energy: -224.780611 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -647.425172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.517499 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -187.938 Base-Backbone interact. energy: 0.019 local terms energy: -206.971533 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -48.851 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -595.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351438 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -158.738 Base-Backbone interact. energy: -1.018 local terms energy: -187.297238 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.654 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -515.066807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143159 (E_RNA) where: Base-Base interactions energy: -328.029 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.792 local terms energy: -186.322738 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -476.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.697816 (E_RNA) where: Base-Base interactions energy: -289.721 where: short stacking energy: -146.611 Base-Backbone interact. energy: -2.937 local terms energy: -184.039718 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -35.953 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -382.865753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.865753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.886944 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -122.571 Base-Backbone interact. energy: 2.238 local terms energy: -157.689684 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -31.695 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -435.572831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.572831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756301 (E_RNA) where: Base-Base interactions energy: -280.467 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.111 local terms energy: -155.178565 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -405.701559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.733535 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -115.123 Base-Backbone interact. energy: 0.280 local terms energy: -150.362345 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -23.047 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: 269 Temperature: 1.350000 Total energy: -350.612309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.612309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.920434 (E_RNA) where: Base-Base interactions energy: -200.050 where: short stacking energy: -81.388 Base-Backbone interact. energy: 0.597 local terms energy: -151.467004 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -727.264739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.333447 (E_RNA) where: Base-Base interactions energy: -495.110 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.839 local terms energy: -231.384395 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -681.909728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.909728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.964871 (E_RNA) where: Base-Base interactions energy: -457.196 where: short stacking energy: -220.150 Base-Backbone interact. energy: -1.751 local terms energy: -223.017149 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -62.160 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -639.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393095 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -189.003 Base-Backbone interact. energy: 1.536 local terms energy: -210.600951 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -615.378662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.378662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413721 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -185.026 Base-Backbone interact. energy: -1.224 local terms energy: -198.579487 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -47.904 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -515.909646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950568 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.787 local terms energy: -206.935473 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -49.231 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -486.720479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.720479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209297 (E_RNA) where: Base-Base interactions energy: -288.586 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.499 local terms energy: -198.124083 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -38.214 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -468.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.878684 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.924 local terms energy: -174.812466 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -28.139 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -369.153759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.153759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595296 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -96.266 Base-Backbone interact. energy: -1.114 local terms energy: -152.317451 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -379.289821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.885372 (E_RNA) where: Base-Base interactions energy: -241.816 where: short stacking energy: -116.739 Base-Backbone interact. energy: -2.322 local terms energy: -135.747002 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -369.847432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.847432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.268997 (E_RNA) where: Base-Base interactions energy: -219.218 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.524 local terms energy: -150.526729 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -726.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.446099 (E_RNA) where: Base-Base interactions energy: -495.835 where: short stacking energy: -216.797 Base-Backbone interact. energy: -1.978 local terms energy: -228.632999 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -684.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.967585 (E_RNA) where: Base-Base interactions energy: -463.264 where: short stacking energy: -210.456 Base-Backbone interact. energy: 1.614 local terms energy: -223.317818 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -62.839 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -640.232640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.232640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.330775 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -198.468 Base-Backbone interact. energy: -0.973 local terms energy: -203.932816 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -50.266 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.029930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340210 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -190.719 Base-Backbone interact. energy: -0.701 local terms energy: -189.991718 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -543.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580054 (E_RNA) where: Base-Base interactions energy: -337.757 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.124 local terms energy: -205.699832 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -52.242 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -471.950538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.914783 (E_RNA) where: Base-Base interactions energy: -299.472 where: short stacking energy: -140.815 Base-Backbone interact. energy: 2.524 local terms energy: -175.966482 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.964 (S_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: 271 Temperature: 1.200000 Total energy: -487.324903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.324903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994262 (E_RNA) where: Base-Base interactions energy: -299.640 where: short stacking energy: -141.254 Base-Backbone interact. energy: -1.188 local terms energy: -187.166298 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -35.499 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -364.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.396730 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -104.574 Base-Backbone interact. energy: -1.015 local terms energy: -145.875091 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -13.616 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -385.901885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117693 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.141 local terms energy: -156.748341 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -24.143 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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -385.561761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.735296 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.221 local terms energy: -153.365286 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -22.194 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -727.834030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.834030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.356110 (E_RNA) where: Base-Base interactions energy: -497.932 where: short stacking energy: -225.075 Base-Backbone interact. energy: -2.876 local terms energy: -227.548288 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -69.461 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -692.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.424016 (E_RNA) where: Base-Base interactions energy: -464.618 where: short stacking energy: -198.844 Base-Backbone interact. energy: -0.786 local terms energy: -227.020647 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -57.133 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -649.986815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.035556 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -193.003 Base-Backbone interact. energy: -1.915 local terms energy: -209.965465 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -48.761 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -569.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301312 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -159.496 Base-Backbone interact. energy: -2.117 local terms energy: -187.333125 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.919 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -493.083837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652908 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -144.648 Base-Backbone interact. energy: -1.448 local terms energy: -176.290712 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -25.642 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -473.297304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.423081 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.752 local terms energy: -159.665307 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -452.843006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.219732 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -138.628 Base-Backbone interact. energy: -1.214 local terms energy: -165.987331 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 1.377 (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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -396.024448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.024448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070956 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -105.595 Base-Backbone interact. energy: 3.615 local terms energy: -169.524317 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -383.197110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331754 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -118.043 Base-Backbone interact. energy: 1.782 local terms energy: -149.298402 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -20.441 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -349.352829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.352829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789485 (E_RNA) where: Base-Base interactions energy: -226.365 where: short stacking energy: -111.883 Base-Backbone interact. energy: -1.443 local terms energy: -121.981129 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -12.600 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: 273 Temperature: 0.900000 Total energy: -732.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.598568 (E_RNA) where: Base-Base interactions energy: -487.229 where: short stacking energy: -209.146 Base-Backbone interact. energy: -1.837 local terms energy: -243.532853 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -69.687 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -685.528146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.528146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.663648 (E_RNA) where: Base-Base interactions energy: -476.577 where: short stacking energy: -213.246 Base-Backbone interact. energy: -1.553 local terms energy: -207.534024 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -59.484 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -619.978580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.978580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.013420 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -167.406 Base-Backbone interact. energy: 0.377 local terms energy: -200.412339 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531580 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.969 local terms energy: -190.391850 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -50.990 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -513.047089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454963 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -149.076 Base-Backbone interact. energy: -1.174 local terms energy: -185.702628 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -34.400 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -515.653494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.308746 (E_RNA) where: Base-Base interactions energy: -329.373 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.005 local terms energy: -186.930275 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.197 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -470.128304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.128304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.394631 (E_RNA) where: Base-Base interactions energy: -288.863 where: short stacking energy: -135.193 Base-Backbone interact. energy: -1.186 local terms energy: -180.345540 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -31.716 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -408.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.641136 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -118.937 Base-Backbone interact. energy: -1.274 local terms energy: -172.340125 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -363.009273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.009273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.210292 (E_RNA) where: Base-Base interactions energy: -222.500 where: short stacking energy: -111.667 Base-Backbone interact. energy: 3.037 local terms energy: -143.747215 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -20.259 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -358.695877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.695877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725125 (E_RNA) where: Base-Base interactions energy: -211.887 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.529 local terms energy: -146.309418 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -711.677824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.677824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.131434 (E_RNA) where: Base-Base interactions energy: -478.036 where: short stacking energy: -202.612 Base-Backbone interact. energy: -2.178 local terms energy: -231.917613 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -57.099 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -697.120226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.120226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.690722 (E_RNA) where: Base-Base interactions energy: -471.455 where: short stacking energy: -207.929 Base-Backbone interact. energy: -1.072 local terms energy: -225.163323 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -64.821 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -636.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.865987 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -187.761 Base-Backbone interact. energy: 0.617 local terms energy: -209.901779 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -606.104660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638838 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -168.814 Base-Backbone interact. energy: 0.512 local terms energy: -192.545788 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -42.825 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -486.929671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.077044 (E_RNA) where: Base-Base interactions energy: -302.487 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.574 local terms energy: -184.015843 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -37.701 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -518.608547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.608547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204146 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.568 local terms energy: -190.835667 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -464.966547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.272042 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.915 local terms energy: -170.400236 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -409.665974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.665974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.060989 (E_RNA) where: Base-Base interactions energy: -259.968 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.561 local terms energy: -149.531523 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -28.066 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -349.931346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.216472 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.609 local terms energy: -134.283023 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -327.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210530 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -89.694 Base-Backbone interact. energy: 3.114 local terms energy: -109.727495 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -12.667 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -716.934663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.006947 (E_RNA) where: Base-Base interactions energy: -479.040 where: short stacking energy: -220.811 Base-Backbone interact. energy: -1.735 local terms energy: -236.232158 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -63.591 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -681.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.170987 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -213.857 Base-Backbone interact. energy: -0.671 local terms energy: -222.175536 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -65.148 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -637.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.519332 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -180.424 Base-Backbone interact. energy: -1.835 local terms energy: -196.609004 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -42.244 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -608.419613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585627 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -163.470 Base-Backbone interact. energy: -1.018 local terms energy: -197.939665 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -45.237 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -503.848557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.567825 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -134.221 Base-Backbone interact. energy: -1.551 local terms energy: -207.020085 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -42.744 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -512.429158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712083 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -135.038 Base-Backbone interact. energy: 0.342 local terms energy: -201.783150 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -38.393 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -460.318194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526111 (E_RNA) where: Base-Base interactions energy: -301.504 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.520 local terms energy: -158.502267 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -427.848561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.848561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.894779 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -127.455 Base-Backbone interact. energy: 2.099 local terms energy: -167.021384 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -372.945409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.945409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819308 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -100.331 Base-Backbone interact. energy: 0.001 local terms energy: -147.048473 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.874 (S_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: -331.719060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.862946 (E_RNA) where: Base-Base interactions energy: -187.930 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.908 local terms energy: -143.025040 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -696.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.586905 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -215.233 Base-Backbone interact. energy: -0.650 local terms energy: -217.534975 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -702.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.191616 (E_RNA) where: Base-Base interactions energy: -468.806 where: short stacking energy: -203.368 Base-Backbone interact. energy: -1.461 local terms energy: -231.924831 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -624.076241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.076241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.322604 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -170.688 Base-Backbone interact. energy: -2.029 local terms energy: -209.757785 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -45.533 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -634.922701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.922701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.985257 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -193.754 Base-Backbone interact. energy: -2.775 local terms energy: -211.884050 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -486.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015639 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -143.765 Base-Backbone interact. energy: -1.503 local terms energy: -172.095120 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -31.081 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -492.127004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432810 (E_RNA) where: Base-Base interactions energy: -312.246 where: short stacking energy: -147.392 Base-Backbone interact. energy: 0.363 local terms energy: -180.550615 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -39.415 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -426.489441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.489441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.538186 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -122.606 Base-Backbone interact. energy: 0.109 local terms energy: -178.261538 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -28.210 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -431.076883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266937 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.723 local terms energy: -164.889620 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -23.955 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -385.506720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.506720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701833 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.124 local terms energy: -149.518194 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -333.145718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.145718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050994 (E_RNA) where: Base-Base interactions energy: -197.154 where: short stacking energy: -103.195 Base-Backbone interact. energy: 3.317 local terms energy: -140.214261 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -705.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.210758 (E_RNA) where: Base-Base interactions energy: -475.154 where: short stacking energy: -217.469 Base-Backbone interact. energy: 1.181 local terms energy: -231.237905 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -687.281479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.281479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.344080 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -213.473 Base-Backbone interact. energy: 2.209 local terms energy: -213.685721 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -60.900 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -622.815113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.815113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.966901 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -190.241 Base-Backbone interact. energy: 2.085 local terms energy: -192.654344 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -53.210 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: 277 Temperature: 1.050000 Total energy: -640.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.404401 (E_RNA) where: Base-Base interactions energy: -448.286 where: short stacking energy: -181.908 Base-Backbone interact. energy: 1.433 local terms energy: -193.551850 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -41.879 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -515.458881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683171 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.540 local terms energy: -192.450741 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -474.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.232829 (E_RNA) where: Base-Base interactions energy: -292.068 where: short stacking energy: -138.374 Base-Backbone interact. energy: -1.389 local terms energy: -180.775821 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -439.695508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.695508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.321995 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.861 local terms energy: -177.976660 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -33.425 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -432.272543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.721978 (E_RNA) where: Base-Base interactions energy: -276.037 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.356 local terms energy: -157.040265 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -23.807 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -392.491146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495600 (E_RNA) where: Base-Base interactions energy: -250.479 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.917 local terms energy: -142.100068 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 1.004 (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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -373.590703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289563 (E_RNA) where: Base-Base interactions energy: -237.540 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.519 local terms energy: -136.229731 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -718.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.164776 (E_RNA) where: Base-Base interactions energy: -489.875 where: short stacking energy: -229.059 Base-Backbone interact. energy: -1.826 local terms energy: -227.464071 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -692.225858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.313600 (E_RNA) where: Base-Base interactions energy: -464.276 where: short stacking energy: -213.425 Base-Backbone interact. energy: -2.331 local terms energy: -225.707098 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -58.777 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -619.532107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.532107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.832544 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -184.500 Base-Backbone interact. energy: 0.269 local terms energy: -206.799074 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -614.424001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.424001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.879977 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.227 local terms energy: -185.562495 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -44.790 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -536.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573055 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.482 local terms energy: -199.284559 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -489.710262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098816 (E_RNA) where: Base-Base interactions energy: -322.210 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.683 local terms energy: -167.205315 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -454.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.330876 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.430 local terms energy: -168.336104 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -20.886 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -390.899629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.899629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.494576 (E_RNA) where: Base-Base interactions energy: -230.047 where: short stacking energy: -111.819 Base-Backbone interact. energy: 2.078 local terms energy: -163.525714 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -21.854 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -372.251379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.251379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725769 (E_RNA) where: Base-Base interactions energy: -228.881 where: short stacking energy: -121.899 Base-Backbone interact. energy: 2.847 local terms energy: -146.692281 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -388.019774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.497985 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.320 local terms energy: -160.538882 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -21.295 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: 279 Temperature: 0.900000 Total energy: -720.632269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.632269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.059691 (E_RNA) where: Base-Base interactions energy: -482.152 where: short stacking energy: -219.559 Base-Backbone interact. energy: -0.669 local terms energy: -238.238282 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -65.764 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -674.389391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.389391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.426822 (E_RNA) where: Base-Base interactions energy: -466.137 where: short stacking energy: -202.051 Base-Backbone interact. energy: 0.313 local terms energy: -208.603212 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -648.537957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.537957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.565538 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -198.284 Base-Backbone interact. energy: 0.424 local terms energy: -200.845049 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -550.867521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880100 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.583 local terms energy: -194.681640 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -600.518981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552972 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -170.537 Base-Backbone interact. energy: -2.106 local terms energy: -193.648548 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -44.708 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -464.631213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.631213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346241 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -137.342 Base-Backbone interact. energy: -1.097 local terms energy: -197.393699 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -34.314 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -450.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.035302 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.548 local terms energy: -166.421688 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -32.741 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -399.160787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.160787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.674395 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.699 local terms energy: -172.446400 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -398.983433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.983433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.597663 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.467 local terms energy: -169.174576 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -22.667 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -335.019764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.968551 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.290 local terms energy: -137.278354 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -20.565 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -710.246023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.246023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.419385 (E_RNA) where: Base-Base interactions energy: -482.482 where: short stacking energy: -213.504 Base-Backbone interact. energy: 0.506 local terms energy: -228.443309 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -57.685 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -701.976438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.976438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.804246 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -206.305 Base-Backbone interact. energy: -1.794 local terms energy: -220.775465 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -63.573 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -648.610140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.610140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907171 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -195.784 Base-Backbone interact. energy: 0.390 local terms energy: -199.997910 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -54.073 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -546.176745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288539 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -151.280 Base-Backbone interact. energy: 0.054 local terms energy: -201.847530 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -564.852323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001671 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -162.533 Base-Backbone interact. energy: -1.327 local terms energy: -181.391809 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -467.805110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.805110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268757 (E_RNA) where: Base-Base interactions energy: -282.026 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.566 local terms energy: -185.676086 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -25.766 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -409.732981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.792857 (E_RNA) where: Base-Base interactions energy: -251.691 where: short stacking energy: -130.465 Base-Backbone interact. energy: 1.927 local terms energy: -160.029775 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -24.822 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -377.583288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.583288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.668760 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.234 local terms energy: -148.693065 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -12.252 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -355.625205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.625205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.701208 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.606 local terms energy: -134.078040 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -18.302 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -371.474938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847944 (E_RNA) where: Base-Base interactions energy: -226.548 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.484 local terms energy: -145.815939 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 1.373 (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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -689.265548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.265548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.670907 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -197.755 Base-Backbone interact. energy: 0.460 local terms energy: -215.826614 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -49.623 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: 281 Temperature: 0.950000 Total energy: -712.271900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.271900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.140255 (E_RNA) where: Base-Base interactions energy: -483.381 where: short stacking energy: -214.557 Base-Backbone interact. energy: -1.097 local terms energy: -228.661982 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -65.202 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -638.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785071 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -187.437 Base-Backbone interact. energy: -1.269 local terms energy: -201.942068 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -587.372451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908400 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.986 local terms energy: -208.222996 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -44.232 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -530.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638900 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -154.776 Base-Backbone interact. energy: -1.027 local terms energy: -193.437635 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -463.340412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.340412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.522487 (E_RNA) where: Base-Base interactions energy: -288.722 where: short stacking energy: -153.454 Base-Backbone interact. energy: -1.122 local terms energy: -173.679090 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -31.651 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: 281 Temperature: 1.200000 Total energy: -399.810890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924925 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.334 local terms energy: -161.256321 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -387.435706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.225721 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -114.981 Base-Backbone interact. energy: -1.289 local terms energy: -160.422225 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.790 (S_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: 281 Temperature: 1.300000 Total energy: -362.821253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.821253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.155574 (E_RNA) where: Base-Base interactions energy: -217.268 where: short stacking energy: -96.261 Base-Backbone interact. energy: 0.458 local terms energy: -146.345464 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -22.843 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -349.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974287 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -104.700 Base-Backbone interact. energy: 1.386 local terms energy: -130.959760 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -10.531 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: 282 Temperature: 0.900000 Total energy: -743.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.832265 (E_RNA) where: Base-Base interactions energy: -500.273 where: short stacking energy: -237.577 Base-Backbone interact. energy: -1.991 local terms energy: -241.568620 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -69.895 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -659.702168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.702168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.822476 (E_RNA) where: Base-Base interactions energy: -458.673 where: short stacking energy: -180.340 Base-Backbone interact. energy: 0.637 local terms energy: -201.786600 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -48.738 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -628.797560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.797560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.521320 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -163.753 Base-Backbone interact. energy: 0.026 local terms energy: -209.496001 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.095 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -586.442114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631314 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -182.081 Base-Backbone interact. energy: -0.769 local terms energy: -187.690649 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -504.522985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173324 (E_RNA) where: Base-Base interactions energy: -308.758 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.220 local terms energy: -196.195833 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -35.276 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -494.071998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.071998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.616333 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.360 local terms energy: -194.062203 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -38.598 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -411.144714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.144714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.314391 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.526 local terms energy: -172.109717 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -28.884 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -362.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.984006 (E_RNA) where: Base-Base interactions energy: -215.200 where: short stacking energy: -99.208 Base-Backbone interact. energy: -0.712 local terms energy: -147.071425 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -352.883863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.883863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.210327 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -95.800 Base-Backbone interact. energy: -1.035 local terms energy: -144.797522 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -14.352 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -373.806853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.806853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750502 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.895 local terms energy: -145.762860 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -716.888171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.888171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.105828 (E_RNA) where: Base-Base interactions energy: -479.283 where: short stacking energy: -224.445 Base-Backbone interact. energy: -1.857 local terms energy: -235.966008 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -69.929 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -673.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.315872 (E_RNA) where: Base-Base interactions energy: -454.902 where: short stacking energy: -191.661 Base-Backbone interact. energy: -0.502 local terms energy: -217.912107 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -639.194613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.194613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.806029 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -189.217 Base-Backbone interact. energy: -0.547 local terms energy: -209.744777 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -49.457 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -606.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288677 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -178.966 Base-Backbone interact. energy: 0.244 local terms energy: -191.885139 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -39.013 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -509.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461679 (E_RNA) where: Base-Base interactions energy: -320.271 where: short stacking energy: -154.629 Base-Backbone interact. energy: 0.202 local terms energy: -189.392390 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -443.253500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.253500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.311444 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.835 local terms energy: -167.913308 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -445.646234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.851898 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.997 local terms energy: -173.895254 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -379.151582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.151582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848389 (E_RNA) where: Base-Base interactions energy: -222.475 where: short stacking energy: -99.876 Base-Backbone interact. energy: -2.274 local terms energy: -157.099767 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 2.697 (S_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: 283 Temperature: 1.300000 Total energy: -367.810273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.810273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.993039 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -114.047 Base-Backbone interact. energy: -1.608 local terms energy: -142.550313 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -18.851 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -371.808052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265101 (E_RNA) where: Base-Base interactions energy: -215.655 where: short stacking energy: -87.653 Base-Backbone interact. energy: -2.731 local terms energy: -153.879309 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -20.099 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -740.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.679976 (E_RNA) where: Base-Base interactions energy: -505.647 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.821 local terms energy: -235.212123 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -65.604 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -688.714945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.714945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.988938 (E_RNA) where: Base-Base interactions energy: -480.527 where: short stacking energy: -189.463 Base-Backbone interact. energy: -1.596 local terms energy: -206.865892 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -45.703 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: 284 Temperature: 1.000000 Total energy: -630.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.868176 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -192.082 Base-Backbone interact. energy: 0.450 local terms energy: -204.712625 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -579.258618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831161 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -163.349 Base-Backbone interact. energy: -1.184 local terms energy: -208.219119 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -44.922 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -507.247870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898085 (E_RNA) where: Base-Base interactions energy: -307.860 where: short stacking energy: -140.539 Base-Backbone interact. energy: 0.609 local terms energy: -200.646341 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -40.759 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -481.924373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403618 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -137.485 Base-Backbone interact. energy: -1.514 local terms energy: -173.609652 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -29.645 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -427.861509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.861509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.270220 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -131.614 Base-Backbone interact. energy: 1.340 local terms energy: -158.256566 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -23.803 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -427.049246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.049246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.482616 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -138.434 Base-Backbone interact. energy: 0.787 local terms energy: -159.266203 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -28.123 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -440.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.389424 (E_RNA) where: Base-Base interactions energy: -284.774 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.232 local terms energy: -155.382541 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -31.108 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -353.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.003275 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -113.414 Base-Backbone interact. energy: 0.747 local terms energy: -146.834429 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -19.795 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: 285 Temperature: 0.900000 Total energy: -728.792929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.792929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.453838 (E_RNA) where: Base-Base interactions energy: -488.156 where: short stacking energy: -221.873 Base-Backbone interact. energy: -0.971 local terms energy: -240.326800 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -66.951 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -695.767723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.767723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.823839 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -201.959 Base-Backbone interact. energy: -0.673 local terms energy: -230.378464 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -56.727 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: 285 Temperature: 1.000000 Total energy: -624.132304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.132304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.385723 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -182.455 Base-Backbone interact. energy: 0.466 local terms energy: -200.273669 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.182 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: 285 Temperature: 1.050000 Total energy: -586.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019361 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -171.122 Base-Backbone interact. energy: 3.229 local terms energy: -192.903525 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -501.706735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938934 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.256 local terms energy: -174.511494 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -495.926451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935992 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -137.257 Base-Backbone interact. energy: -1.801 local terms energy: -163.274682 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -36.135 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -464.711667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.711667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875167 (E_RNA) where: Base-Base interactions energy: -293.433 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.135 local terms energy: -171.307072 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -33.169 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -454.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631862 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.305 local terms energy: -192.716626 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 1.945 (S_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: 285 Temperature: 1.300000 Total energy: -417.701177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.701177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.759814 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -124.861 Base-Backbone interact. energy: -1.223 local terms energy: -155.546332 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -32.218 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -329.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.923577 (E_RNA) where: Base-Base interactions energy: -190.816 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.507 local terms energy: -138.600128 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -700.623154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.623154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.865949 (E_RNA) where: Base-Base interactions energy: -472.041 where: short stacking energy: -212.974 Base-Backbone interact. energy: -1.318 local terms energy: -227.506336 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -55.530 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: 286 Temperature: 0.950000 Total energy: -711.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.730604 (E_RNA) where: Base-Base interactions energy: -490.353 where: short stacking energy: -210.426 Base-Backbone interact. energy: -0.219 local terms energy: -221.158665 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -67.743 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -605.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943302 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.800 local terms energy: -193.437674 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -46.504 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: 286 Temperature: 1.050000 Total energy: -563.896604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960132 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -168.984 Base-Backbone interact. energy: -1.753 local terms energy: -190.047464 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -521.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.741883 (E_RNA) where: Base-Base interactions energy: -335.203 where: short stacking energy: -156.648 Base-Backbone interact. energy: 1.527 local terms energy: -188.066061 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -413.974595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.974595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.225737 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.053 local terms energy: -172.250583 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 1.251 (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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -434.481010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.481010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.086800 (E_RNA) where: Base-Base interactions energy: -273.717 where: short stacking energy: -128.587 Base-Backbone interact. energy: 0.640 local terms energy: -162.010109 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -399.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.662909 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.692 local terms energy: -140.920027 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -23.036 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -401.924810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.924810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.928757 (E_RNA) where: Base-Base interactions energy: -246.276 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.514 local terms energy: -155.138410 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -22.136 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: 286 Temperature: 1.350000 Total energy: -346.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.279044 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -89.513 Base-Backbone interact. energy: -1.055 local terms energy: -129.364680 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -15.172 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -712.963234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.248385 (E_RNA) where: Base-Base interactions energy: -491.639 where: short stacking energy: -224.222 Base-Backbone interact. energy: -1.076 local terms energy: -220.532829 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -62.871 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -718.651106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.651106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.974916 (E_RNA) where: Base-Base interactions energy: -491.535 where: short stacking energy: -210.797 Base-Backbone interact. energy: -1.312 local terms energy: -226.128094 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.353181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703931 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.910 local terms energy: -190.589025 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -46.259 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -539.617832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.658208 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -176.798 Base-Backbone interact. energy: -1.315 local terms energy: -205.388244 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -49.737 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: 287 Temperature: 1.100000 Total energy: -588.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127159 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -171.759 Base-Backbone interact. energy: -1.607 local terms energy: -190.105865 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.666 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -477.636766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.636766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762822 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.855 local terms energy: -171.539662 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -423.056634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.056634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.380275 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -114.852 Base-Backbone interact. energy: -2.148 local terms energy: -165.636344 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -26.749 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -372.817188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.817188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659559 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -98.583 Base-Backbone interact. energy: -1.474 local terms energy: -155.468228 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -15.920 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -374.400769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594487 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.396 local terms energy: -144.722811 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -328.066255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232152 (E_RNA) where: Base-Base interactions energy: -187.036 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.814 local terms energy: -141.381453 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 1.166 (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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -718.120829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.120829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.370640 (E_RNA) where: Base-Base interactions energy: -476.096 where: short stacking energy: -214.878 Base-Backbone interact. energy: -1.298 local terms energy: -240.976013 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -67.727 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -676.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.912260 (E_RNA) where: Base-Base interactions energy: -481.616 where: short stacking energy: -216.175 Base-Backbone interact. energy: -1.001 local terms energy: -194.295623 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293445 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.050 local terms energy: -181.318503 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -43.832 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -543.955880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154681 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.287 local terms energy: -189.550194 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -43.182 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -570.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059041 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -158.564 Base-Backbone interact. energy: -1.468 local terms energy: -190.358347 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -41.868 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -475.965129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.419233 (E_RNA) where: Base-Base interactions energy: -301.431 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.344 local terms energy: -174.644049 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -37.574 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -451.655855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.655855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.711889 (E_RNA) where: Base-Base interactions energy: -285.046 where: short stacking energy: -135.185 Base-Backbone interact. energy: -1.819 local terms energy: -164.846671 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -383.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.397765 (E_RNA) where: Base-Base interactions energy: -222.473 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.577 local terms energy: -160.347915 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -391.949799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188246 (E_RNA) where: Base-Base interactions energy: -246.598 where: short stacking energy: -112.219 Base-Backbone interact. energy: 2.093 local terms energy: -147.683553 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -349.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.894114 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.601 local terms energy: -123.215781 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -711.325068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.325068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.520724 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -206.831 Base-Backbone interact. energy: 2.244 local terms energy: -222.035396 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -59.546 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -686.801175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.801175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.849293 (E_RNA) where: Base-Base interactions energy: -470.325 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.607 local terms energy: -214.917219 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479782 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.922 local terms energy: -194.461958 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -39.854 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: 289 Temperature: 1.050000 Total energy: -590.581850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687049 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -172.776 Base-Backbone interact. energy: 0.598 local terms energy: -187.665552 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -513.736864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803898 (E_RNA) where: Base-Base interactions energy: -325.563 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.146 local terms energy: -188.095492 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -417.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.587252 (E_RNA) where: Base-Base interactions energy: -254.094 where: short stacking energy: -130.239 Base-Backbone interact. energy: 4.796 local terms energy: -168.289099 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -26.063 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -436.909595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.079203 (E_RNA) where: Base-Base interactions energy: -282.691 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.429 local terms energy: -153.959399 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -24.074 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -378.076074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.076074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312635 (E_RNA) where: Base-Base interactions energy: -218.530 where: short stacking energy: -103.257 Base-Backbone interact. energy: -0.752 local terms energy: -159.030861 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -15.460 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -396.286294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.286294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.442269 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -115.677 Base-Backbone interact. energy: 0.310 local terms energy: -153.181611 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -30.058 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -345.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.027189 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.815 local terms energy: -147.244365 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 2.232 (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: 290 Temperature: 0.900000 Total energy: -720.810087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.810087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.212606 (E_RNA) where: Base-Base interactions energy: -497.164 where: short stacking energy: -209.504 Base-Backbone interact. energy: -2.915 local terms energy: -221.133949 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -58.841 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -684.713357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.847440 (E_RNA) where: Base-Base interactions energy: -467.490 where: short stacking energy: -201.841 Base-Backbone interact. energy: -1.174 local terms energy: -216.183774 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -53.242 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -605.777042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917648 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -180.560 Base-Backbone interact. energy: -1.611 local terms energy: -195.189655 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -575.990617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249143 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.498 local terms energy: -197.731240 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.600 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -492.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493500 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.102 local terms energy: -171.125510 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -450.693064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.453501 (E_RNA) where: Base-Base interactions energy: -278.013 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.732 local terms energy: -172.708556 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -38.914 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -415.544707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.544707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682019 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.958 local terms energy: -165.430964 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -451.697776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.881456 (E_RNA) where: Base-Base interactions energy: -289.820 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.230 local terms energy: -161.831023 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -35.386 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -377.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.450403 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -102.155 Base-Backbone interact. energy: 0.493 local terms energy: -157.075200 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -15.144 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -366.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.565056 (E_RNA) where: Base-Base interactions energy: -230.697 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.831 local terms energy: -136.037114 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.746 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -716.742751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.742751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.263032 (E_RNA) where: Base-Base interactions energy: -492.230 where: short stacking energy: -198.245 Base-Backbone interact. energy: -1.147 local terms energy: -223.885595 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -60.106 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -699.237845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.442096 (E_RNA) where: Base-Base interactions energy: -472.950 where: short stacking energy: -191.973 Base-Backbone interact. energy: -1.187 local terms energy: -225.304274 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -50.970 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -614.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.670171 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -187.167 Base-Backbone interact. energy: -1.223 local terms energy: -199.090663 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -46.394 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.759583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224702 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -176.328 Base-Backbone interact. energy: 1.034 local terms energy: -204.518752 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -46.415 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -520.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040055 (E_RNA) where: Base-Base interactions energy: -327.797 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.824 local terms energy: -192.419007 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -38.558 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -453.726628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.726628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155603 (E_RNA) where: Base-Base interactions energy: -288.915 where: short stacking energy: -139.079 Base-Backbone interact. energy: -1.363 local terms energy: -163.877682 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -433.288374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.288374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.308834 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.453 local terms energy: -165.396955 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -399.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.787754 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.365 local terms energy: -160.421068 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -11.087 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: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -367.758254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.196049 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.904 local terms energy: -165.290496 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -368.531750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.438812 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -100.258 Base-Backbone interact. energy: 0.461 local terms energy: -153.877515 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -21.785 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -723.192850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.192850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.657437 (E_RNA) where: Base-Base interactions energy: -493.648 where: short stacking energy: -207.166 Base-Backbone interact. energy: -1.424 local terms energy: -228.586300 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -61.679 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -684.884781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.884781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.335914 (E_RNA) where: Base-Base interactions energy: -467.260 where: short stacking energy: -215.998 Base-Backbone interact. energy: -1.672 local terms energy: -216.404599 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -56.240 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -615.505785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652855 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -180.697 Base-Backbone interact. energy: -2.836 local terms energy: -209.942916 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588844 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -162.605 Base-Backbone interact. energy: -1.128 local terms energy: -192.777741 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -41.288 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -527.098495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.209380 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -150.990 Base-Backbone interact. energy: -1.350 local terms energy: -196.645876 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -37.702 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -494.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827117 (E_RNA) where: Base-Base interactions energy: -304.436 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.770 local terms energy: -189.621073 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -43.545 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -432.819010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.819010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070522 (E_RNA) where: Base-Base interactions energy: -259.885 where: short stacking energy: -124.304 Base-Backbone interact. energy: 1.161 local terms energy: -174.346130 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -29.041 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -386.240457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.502454 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.900 local terms energy: -155.368402 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -361.384224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068903 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.709 local terms energy: -142.704043 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -12.450 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -359.581202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.581202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.703284 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.580 local terms energy: -134.909687 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -17.324 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: 293 Temperature: 0.900000 Total energy: -728.341197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.341197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.894917 (E_RNA) where: Base-Base interactions energy: -505.237 where: short stacking energy: -227.331 Base-Backbone interact. energy: -2.393 local terms energy: -221.264951 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -68.048 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -694.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.201747 (E_RNA) where: Base-Base interactions energy: -471.337 where: short stacking energy: -216.094 Base-Backbone interact. energy: 0.223 local terms energy: -223.088167 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -58.061 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -638.378113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.481451 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -196.929 Base-Backbone interact. energy: -1.851 local terms energy: -197.077832 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -574.493375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715387 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -180.145 Base-Backbone interact. energy: -1.510 local terms energy: -188.562153 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -522.340524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960173 (E_RNA) where: Base-Base interactions energy: -346.708 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.439 local terms energy: -175.813234 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -471.547935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.045966 (E_RNA) where: Base-Base interactions energy: -295.535 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.867 local terms energy: -175.643403 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.224 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -429.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.531986 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.707 local terms energy: -157.960276 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -25.253 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -397.239382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.324828 (E_RNA) where: Base-Base interactions energy: -238.801 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.908 local terms energy: -157.615923 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -360.673703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.796746 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.404 local terms energy: -144.486914 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -21.654 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -360.152995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.152995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.791615 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.736 local terms energy: -153.930456 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -718.053508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.053508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.451255 (E_RNA) where: Base-Base interactions energy: -491.511 where: short stacking energy: -226.254 Base-Backbone interact. energy: -1.942 local terms energy: -224.998247 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -60.469 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -707.455673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.455673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.783307 (E_RNA) where: Base-Base interactions energy: -486.099 where: short stacking energy: -207.559 Base-Backbone interact. energy: -1.172 local terms energy: -220.512227 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -635.091205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.091205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.191697 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -177.751 Base-Backbone interact. energy: -1.240 local terms energy: -208.876130 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -599.890217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.890217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133093 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -182.218 Base-Backbone interact. energy: -1.134 local terms energy: -203.838303 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -51.500 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -481.293056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473566 (E_RNA) where: Base-Base interactions energy: -290.705 where: short stacking energy: -125.498 Base-Backbone interact. energy: 0.927 local terms energy: -191.695597 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -36.420 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -484.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472742 (E_RNA) where: Base-Base interactions energy: -293.944 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.556 local terms energy: -189.971924 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -411.847862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.847862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.079052 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.438 local terms energy: -170.072003 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -413.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.236217 (E_RNA) where: Base-Base interactions energy: -238.245 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.129 local terms energy: -175.862422 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -378.525457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.525457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.535815 (E_RNA) where: Base-Base interactions energy: -221.715 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.878 local terms energy: -155.943062 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -349.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.796826 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -103.028 Base-Backbone interact. energy: 2.203 local terms energy: -136.371831 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -723.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.299921 (E_RNA) where: Base-Base interactions energy: -502.193 where: short stacking energy: -216.653 Base-Backbone interact. energy: -1.067 local terms energy: -220.039833 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -718.889429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.889429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.320824 (E_RNA) where: Base-Base interactions energy: -486.476 where: short stacking energy: -215.683 Base-Backbone interact. energy: -2.160 local terms energy: -230.684707 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -64.182 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -628.798847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.798847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.861978 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -187.216 Base-Backbone interact. energy: -1.181 local terms energy: -213.251731 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -47.339 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -583.374478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091423 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -176.121 Base-Backbone interact. energy: 1.729 local terms energy: -188.417641 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.717 (S_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: 295 Temperature: 1.100000 Total energy: -482.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.744901 (E_RNA) where: Base-Base interactions energy: -295.893 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.988 local terms energy: -185.864324 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -33.621 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -475.165284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.165284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298752 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -142.746 Base-Backbone interact. energy: 0.051 local terms energy: -181.183527 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -36.108 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -430.843765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.843765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886785 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -113.145 Base-Backbone interact. energy: -1.316 local terms energy: -172.092075 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -23.057 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -359.534223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600139 (E_RNA) where: Base-Base interactions energy: -229.940 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.159 local terms energy: -129.500935 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -396.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.723103 (E_RNA) where: Base-Base interactions energy: -222.124 where: short stacking energy: -98.083 Base-Backbone interact. energy: -1.390 local terms energy: -173.208527 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -378.737992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.737992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.983681 (E_RNA) where: Base-Base interactions energy: -221.210 where: short stacking energy: -94.882 Base-Backbone interact. energy: -1.719 local terms energy: -156.055058 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -721.901385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.901385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.192911 (E_RNA) where: Base-Base interactions energy: -483.846 where: short stacking energy: -220.828 Base-Backbone interact. energy: -0.942 local terms energy: -237.404174 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -690.403497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.403497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.632715 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -197.007 Base-Backbone interact. energy: -1.838 local terms energy: -223.342823 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -623.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717548 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -185.155 Base-Backbone interact. energy: -1.448 local terms energy: -202.867018 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -41.150 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -590.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080907 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.607 local terms energy: -202.719250 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -41.078 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -495.011437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319930 (E_RNA) where: Base-Base interactions energy: -316.515 where: short stacking energy: -160.536 Base-Backbone interact. energy: 0.004 local terms energy: -178.808746 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -41.000 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -476.368238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.958330 (E_RNA) where: Base-Base interactions energy: -308.293 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.891 local terms energy: -167.773471 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -29.737 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -459.393133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.393133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995398 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.062 local terms energy: -168.222421 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.751 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -376.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.408854 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.945 local terms energy: -158.784437 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -17.685 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: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -436.364451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.057606 (E_RNA) where: Base-Base interactions energy: -268.177 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.245 local terms energy: -168.635926 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.693 (S_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: 296 Temperature: 1.350000 Total energy: -362.774080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.828561 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.338 local terms energy: -133.979708 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -25.030 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: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -724.074057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.074057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.095977 (E_RNA) where: Base-Base interactions energy: -496.973 where: short stacking energy: -214.183 Base-Backbone interact. energy: -1.027 local terms energy: -227.096396 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -710.324328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.324328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.327881 (E_RNA) where: Base-Base interactions energy: -498.735 where: short stacking energy: -203.202 Base-Backbone interact. energy: -1.453 local terms energy: -210.140396 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -53.152 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: 297 Temperature: 1.000000 Total energy: -633.060312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.060312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.168191 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -173.665 Base-Backbone interact. energy: -1.254 local terms energy: -191.679851 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -45.496 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -638.289519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.289519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.546083 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -181.362 Base-Backbone interact. energy: -0.608 local terms energy: -209.648946 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -527.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525197 (E_RNA) where: Base-Base interactions energy: -337.976 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.769 local terms energy: -188.780378 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -449.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949392 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.446 local terms energy: -178.240384 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -28.259 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -449.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.998124 (E_RNA) where: Base-Base interactions energy: -278.636 where: short stacking energy: -138.028 Base-Backbone interact. energy: -1.712 local terms energy: -169.650505 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -29.436 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -402.420218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.420218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.420218 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -123.866 Base-Backbone interact. energy: 1.157 local terms energy: -167.378612 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -374.110897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554348 (E_RNA) where: Base-Base interactions energy: -233.704 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.780 local terms energy: -140.070442 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -20.018 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -341.000920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.000920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483264 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.694 local terms energy: -144.908391 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -713.696169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.821587 (E_RNA) where: Base-Base interactions energy: -488.345 where: short stacking energy: -216.120 Base-Backbone interact. energy: -1.983 local terms energy: -223.492961 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -696.211397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.211397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.594072 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -211.884 Base-Backbone interact. energy: 1.845 local terms energy: -223.726544 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -65.274 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -644.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.719566 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.524 local terms energy: -208.074236 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -618.062528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.062528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.113271 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -199.278 Base-Backbone interact. energy: 2.352 local terms energy: -195.964505 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -503.889574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927233 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -153.835 Base-Backbone interact. energy: 0.162 local terms energy: -193.400245 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -38.804 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -452.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816798 (E_RNA) where: Base-Base interactions energy: -288.739 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.466 local terms energy: -163.611272 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -32.391 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -464.063166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.480567 (E_RNA) where: Base-Base interactions energy: -284.224 where: short stacking energy: -133.325 Base-Backbone interact. energy: -1.103 local terms energy: -180.153133 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 1.417 (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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -415.508590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.943161 (E_RNA) where: Base-Base interactions energy: -243.718 where: short stacking energy: -119.154 Base-Backbone interact. energy: 0.845 local terms energy: -173.069851 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -24.796 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -389.077527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.077527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087817 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.528 local terms energy: -143.844544 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -378.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.959680 (E_RNA) where: Base-Base interactions energy: -235.248 where: short stacking energy: -105.550 Base-Backbone interact. energy: 1.929 local terms energy: -145.640196 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -24.631 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -713.403398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.403398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.442267 (E_RNA) where: Base-Base interactions energy: -485.966 where: short stacking energy: -216.033 Base-Backbone interact. energy: -1.356 local terms energy: -226.120983 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -720.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.991049 (E_RNA) where: Base-Base interactions energy: -488.458 where: short stacking energy: -213.021 Base-Backbone interact. energy: -0.524 local terms energy: -232.009664 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -65.548 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -625.955249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.955249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.023474 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -187.341 Base-Backbone interact. energy: -0.780 local terms energy: -204.125576 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -51.678 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: 299 Temperature: 1.050000 Total energy: -637.146591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184856 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -189.643 Base-Backbone interact. energy: -0.963 local terms energy: -200.131424 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.591 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -486.729389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985360 (E_RNA) where: Base-Base interactions energy: -314.191 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.683 local terms energy: -172.111646 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -489.771616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244740 (E_RNA) where: Base-Base interactions energy: -309.739 where: short stacking energy: -145.599 Base-Backbone interact. energy: -1.207 local terms energy: -179.298248 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -40.493 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -468.408575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521765 (E_RNA) where: Base-Base interactions energy: -296.800 where: short stacking energy: -121.819 Base-Backbone interact. energy: -1.577 local terms energy: -170.145219 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -23.770 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -413.289121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.289121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435825 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -118.426 Base-Backbone interact. energy: -1.364 local terms energy: -164.206349 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -384.855179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.855179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.921681 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -126.462 Base-Backbone interact. energy: 0.488 local terms energy: -139.620407 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -16.344 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -361.083701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.083701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562828 (E_RNA) where: Base-Base interactions energy: -205.742 where: short stacking energy: -95.507 Base-Backbone interact. energy: -1.136 local terms energy: -154.684250 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -19.715 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -729.902357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.902357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.525104 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -220.699 Base-Backbone interact. energy: -1.607 local terms energy: -226.041065 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -66.698 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -719.407863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.407863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.541374 (E_RNA) where: Base-Base interactions energy: -494.132 where: short stacking energy: -214.051 Base-Backbone interact. energy: -2.186 local terms energy: -223.222805 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -62.009 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -619.986975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.986975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.055902 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -184.520 Base-Backbone interact. energy: -0.349 local terms energy: -209.352692 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -45.290 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: 300 Temperature: 1.050000 Total energy: -635.297052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.297052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.498132 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -195.005 Base-Backbone interact. energy: -0.188 local terms energy: -196.449922 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -54.059 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -520.116321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150762 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.183 local terms energy: -195.595835 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -44.961 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -510.510114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620548 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.447 local terms energy: -183.116942 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -413.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.219015 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -120.757 Base-Backbone interact. energy: 0.359 local terms energy: -161.657723 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -443.039029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.039029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367614 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -122.048 Base-Backbone interact. energy: -1.399 local terms energy: -161.205325 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -22.684 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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -380.432407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767064 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -109.115 Base-Backbone interact. energy: -1.076 local terms energy: -146.975776 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -340.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.790917 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -94.397 Base-Backbone interact. energy: 1.745 local terms energy: -144.637492 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -13.843 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -729.492024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.492024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.585736 (E_RNA) where: Base-Base interactions energy: -497.943 where: short stacking energy: -232.789 Base-Backbone interact. energy: -0.499 local terms energy: -231.143672 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -698.272789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.343554 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -212.798 Base-Backbone interact. energy: -1.090 local terms energy: -219.335274 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -62.524 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -611.199970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711725 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -186.924 Base-Backbone interact. energy: -0.737 local terms energy: -199.248913 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.799 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -649.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.067841 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -197.231 Base-Backbone interact. energy: -0.490 local terms energy: -204.760209 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -506.177674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727613 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -165.807 Base-Backbone interact. energy: 0.132 local terms energy: -179.930922 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -46.705 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: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -513.272916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523214 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.316 local terms energy: -191.896988 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -46.514 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -394.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924411 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -107.364 Base-Backbone interact. energy: -1.728 local terms energy: -154.044145 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.693 (S_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: 301 Temperature: 1.250000 Total energy: -420.803109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.803109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345542 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.512 local terms energy: -158.400337 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -26.246 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -399.238680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559114 (E_RNA) where: Base-Base interactions energy: -227.603 where: short stacking energy: -107.782 Base-Backbone interact. energy: 1.878 local terms energy: -173.833680 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -15.529 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -345.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618487 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -94.131 Base-Backbone interact. energy: -2.011 local terms energy: -134.472895 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -2.305 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -724.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859088 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -232.480 Base-Backbone interact. energy: -1.329 local terms energy: -217.442752 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -700.964345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.964345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.215597 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -194.620 Base-Backbone interact. energy: -1.174 local terms energy: -212.847190 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.210 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -654.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.693572 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -211.642 Base-Backbone interact. energy: 0.935 local terms energy: -213.440472 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -59.358 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368416 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.698 local terms energy: -194.166132 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -537.705892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801729 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -180.900 Base-Backbone interact. energy: 0.507 local terms energy: -195.205437 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -40.981 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -493.693953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.693953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.742200 (E_RNA) where: Base-Base interactions energy: -313.928 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.310 local terms energy: -179.503564 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -37.458 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -419.329931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.329931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.584555 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.447 local terms energy: -166.641038 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -25.707 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -427.201683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.201683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.365958 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -116.358 Base-Backbone interact. energy: -1.224 local terms energy: -163.414602 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -18.587 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -419.278410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.278410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.460321 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.542 local terms energy: -153.069580 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -20.723 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -341.991902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.435105 (E_RNA) where: Base-Base interactions energy: -198.068 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.553 local terms energy: -144.813962 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -714.819968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.819968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.947622 (E_RNA) where: Base-Base interactions energy: -492.099 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.778 local terms energy: -222.070270 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -699.445319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.012419 (E_RNA) where: Base-Base interactions energy: -475.372 where: short stacking energy: -204.507 Base-Backbone interact. energy: -2.929 local terms energy: -221.712119 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -668.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559600 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -204.972 Base-Backbone interact. energy: -2.031 local terms energy: -211.328416 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.880438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180782 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.373 local terms energy: -189.299977 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -51.123 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: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -538.939552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114433 (E_RNA) where: Base-Base interactions energy: -327.405 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.162 local terms energy: -211.547758 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -502.138536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.495266 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.479 local terms energy: -200.022956 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -54.128 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -418.241155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.241155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638307 (E_RNA) where: Base-Base interactions energy: -241.658 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.860 local terms energy: -176.120440 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -431.607019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.607019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953645 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -128.687 Base-Backbone interact. energy: 0.260 local terms energy: -172.118914 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -28.426 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -396.214133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.214133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269729 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.927 local terms energy: -142.292382 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -351.718132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.718132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.739041 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.183 local terms energy: -145.010506 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -703.909771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.909771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.124605 (E_RNA) where: Base-Base interactions energy: -470.624 where: short stacking energy: -199.738 Base-Backbone interact. energy: -1.283 local terms energy: -232.218309 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -63.018 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -694.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.221070 (E_RNA) where: Base-Base interactions energy: -488.078 where: short stacking energy: -203.465 Base-Backbone interact. energy: -1.887 local terms energy: -204.255257 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -56.757 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -662.758874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.758874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.829827 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.587 local terms energy: -213.834349 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -53.169 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: 304 Temperature: 1.050000 Total energy: -579.622221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706941 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.922 local terms energy: -196.292541 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -546.883570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484046 (E_RNA) where: Base-Base interactions energy: -355.066 where: short stacking energy: -162.642 Base-Backbone interact. energy: 0.331 local terms energy: -192.749040 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -45.892 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -478.348995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950885 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.807 local terms energy: -170.243875 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -35.640 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -447.480551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.955132 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.751 local terms energy: -166.344010 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -28.894 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -413.450172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.510478 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.428 local terms energy: -157.551556 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -35.173 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -366.025179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.025179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.412775 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -105.371 Base-Backbone interact. energy: -1.094 local terms energy: -158.315601 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -13.105 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -361.577067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.629799 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -92.218 Base-Backbone interact. energy: 0.917 local terms energy: -133.850452 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -18.138 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -734.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.501485 (E_RNA) where: Base-Base interactions energy: -502.122 where: short stacking energy: -219.204 Base-Backbone interact. energy: -1.866 local terms energy: -230.512963 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -61.527 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -688.841472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.841472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850600 (E_RNA) where: Base-Base interactions energy: -473.200 where: short stacking energy: -217.223 Base-Backbone interact. energy: -2.645 local terms energy: -213.006231 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -649.626504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.626504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.657854 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -189.157 Base-Backbone interact. energy: -1.130 local terms energy: -204.181351 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -558.849937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945010 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.668 local terms energy: -183.996436 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -553.647457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713399 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -176.624 Base-Backbone interact. energy: 0.247 local terms energy: -197.226709 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -497.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.273251 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -152.766 Base-Backbone interact. energy: -1.494 local terms energy: -179.776053 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -35.099 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -431.783454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.783454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.256743 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -130.962 Base-Backbone interact. energy: -1.164 local terms energy: -171.952811 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -32.909 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -413.082377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.082377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166707 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.711 local terms energy: -161.319146 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -358.744743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.744743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600209 (E_RNA) where: Base-Base interactions energy: -234.943 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.521 local terms energy: -124.136505 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -15.179 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -377.098264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.098264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.086898 (E_RNA) where: Base-Base interactions energy: -224.366 where: short stacking energy: -123.412 Base-Backbone interact. energy: 5.669 local terms energy: -159.389516 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -15.023 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -710.820645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.820645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.976123 (E_RNA) where: Base-Base interactions energy: -482.483 where: short stacking energy: -211.073 Base-Backbone interact. energy: -2.164 local terms energy: -226.328672 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -65.891 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -689.041071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.041071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.479001 (E_RNA) where: Base-Base interactions energy: -473.715 where: short stacking energy: -207.703 Base-Backbone interact. energy: 0.312 local terms energy: -216.075765 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -51.740 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -643.004171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.004171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.059903 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -205.101 Base-Backbone interact. energy: -1.417 local terms energy: -205.113235 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.190 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: 306 Temperature: 1.050000 Total energy: -571.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079595 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -173.469 Base-Backbone interact. energy: -1.665 local terms energy: -194.928297 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -559.245284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446927 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.329 local terms energy: -194.548061 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -51.839 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -478.130600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.289302 (E_RNA) where: Base-Base interactions energy: -289.623 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.028 local terms energy: -188.637465 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -31.281 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -402.561658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.561658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.631338 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -113.838 Base-Backbone interact. energy: 1.030 local terms energy: -168.831295 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -414.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.437722 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.839 local terms energy: -169.544300 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -27.416 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -383.199269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586134 (E_RNA) where: Base-Base interactions energy: -250.806 where: short stacking energy: -116.632 Base-Backbone interact. energy: 2.103 local terms energy: -134.883420 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -19.758 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -349.439218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.439218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234920 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -116.050 Base-Backbone interact. energy: 1.232 local terms energy: -142.193409 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -17.378 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -721.626287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.626287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.345837 (E_RNA) where: Base-Base interactions energy: -494.384 where: short stacking energy: -217.097 Base-Backbone interact. energy: -0.984 local terms energy: -226.977196 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -677.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.433681 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -197.431 Base-Backbone interact. energy: -1.618 local terms energy: -225.817149 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -51.865 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -675.535262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.535262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.601791 (E_RNA) where: Base-Base interactions energy: -458.143 where: short stacking energy: -201.717 Base-Backbone interact. energy: -1.282 local terms energy: -216.177343 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -54.306 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -578.025777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054043 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -180.663 Base-Backbone interact. energy: 0.026 local terms energy: -197.281070 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -566.045319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123852 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.897 local terms energy: -189.018778 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -35.550 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -508.090079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149512 (E_RNA) where: Base-Base interactions energy: -323.723 where: short stacking energy: -134.971 Base-Backbone interact. energy: -1.323 local terms energy: -183.103374 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -37.251 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -418.829902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.897861 (E_RNA) where: Base-Base interactions energy: -269.454 where: short stacking energy: -123.844 Base-Backbone interact. energy: 0.038 local terms energy: -149.482518 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -24.178 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -403.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.227924 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.698 local terms energy: -158.746312 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -23.526 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -363.721539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.737556 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.731 local terms energy: -143.639661 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -18.295 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: 307 Temperature: 1.350000 Total energy: -336.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261719 (E_RNA) where: Base-Base interactions energy: -190.673 where: short stacking energy: -87.199 Base-Backbone interact. energy: 0.030 local terms energy: -146.619553 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -18.694 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: 308 Temperature: 0.900000 Total energy: -730.625976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.625976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.010005 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.508 local terms energy: -243.837690 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -67.429 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -685.297497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.297497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.443891 (E_RNA) where: Base-Base interactions energy: -468.340 where: short stacking energy: -209.024 Base-Backbone interact. energy: 0.253 local terms energy: -217.356825 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -58.788 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -680.911413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.911413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.055015 (E_RNA) where: Base-Base interactions energy: -467.439 where: short stacking energy: -197.798 Base-Backbone interact. energy: -2.579 local terms energy: -211.037203 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -52.693 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.371217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615553 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -191.492 Base-Backbone interact. energy: 0.901 local terms energy: -197.532070 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -501.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.654325 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.154 local terms energy: -185.964937 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -33.372 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -505.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758385 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -139.814 Base-Backbone interact. energy: 1.769 local terms energy: -178.759613 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -39.207 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -432.400443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.400443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.618217 (E_RNA) where: Base-Base interactions energy: -270.878 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.417 local terms energy: -161.323548 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -403.449303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.449303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.663215 (E_RNA) where: Base-Base interactions energy: -244.472 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.806 local terms energy: -158.385086 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -26.583 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -378.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.293481 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.859 local terms energy: -145.825427 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -341.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.701258 (E_RNA) where: Base-Base interactions energy: -208.472 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.530 local terms energy: -132.699667 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -726.842242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.842242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.001414 (E_RNA) where: Base-Base interactions energy: -482.117 where: short stacking energy: -221.605 Base-Backbone interact. energy: -0.789 local terms energy: -244.095086 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -72.303 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -709.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.024015 (E_RNA) where: Base-Base interactions energy: -476.488 where: short stacking energy: -196.320 Base-Backbone interact. energy: -2.800 local terms energy: -230.736105 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -640.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.300661 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -184.202 Base-Backbone interact. energy: 0.583 local terms energy: -209.729053 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -597.114531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.515835 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.546 local terms energy: -214.143187 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -55.620 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -562.595470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595470 (E_RNA) where: Base-Base interactions energy: -360.710 where: short stacking energy: -175.719 Base-Backbone interact. energy: -1.919 local terms energy: -199.966454 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -504.254179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.254179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321082 (E_RNA) where: Base-Base interactions energy: -337.551 where: short stacking energy: -154.687 Base-Backbone interact. energy: -1.505 local terms energy: -165.265118 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.722 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -404.135642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.093047 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -117.814 Base-Backbone interact. energy: 0.105 local terms energy: -156.744220 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -22.056 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -383.944983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.158936 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.768 local terms energy: -148.161794 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.292 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -373.687819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122647 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.533 local terms energy: -138.768546 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -15.007 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -348.908093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.908093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071660 (E_RNA) where: Base-Base interactions energy: -200.745 where: short stacking energy: -97.038 Base-Backbone interact. energy: 0.190 local terms energy: -148.517360 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -738.629730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.629730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.070094 (E_RNA) where: Base-Base interactions energy: -514.306 where: short stacking energy: -229.432 Base-Backbone interact. energy: -0.192 local terms energy: -224.572154 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -71.414 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -703.152476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.152476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.288170 (E_RNA) where: Base-Base interactions energy: -486.413 where: short stacking energy: -201.708 Base-Backbone interact. energy: -1.134 local terms energy: -215.742065 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -57.043 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -617.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.548641 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -186.771 Base-Backbone interact. energy: -2.135 local terms energy: -208.718141 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -44.970 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -573.936809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199169 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.313 local terms energy: -213.759789 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -50.494 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -538.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985056 (E_RNA) where: Base-Base interactions energy: -350.274 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.941 local terms energy: -189.651524 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -531.469781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781249 (E_RNA) where: Base-Base interactions energy: -351.765 where: short stacking energy: -158.335 Base-Backbone interact. energy: 0.614 local terms energy: -180.630107 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.329 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -435.262338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.262338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.530428 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -128.575 Base-Backbone interact. energy: 0.761 local terms energy: -175.816527 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -399.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.113649 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.985 local terms energy: -165.220410 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -24.714 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -379.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.653299 (E_RNA) where: Base-Base interactions energy: -223.613 where: short stacking energy: -96.879 Base-Backbone interact. energy: -2.360 local terms energy: -153.679802 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -15.039 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -359.072561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.072561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.113653 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -108.294 Base-Backbone interact. energy: -1.238 local terms energy: -135.794597 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -731.619840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.619840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.880820 (E_RNA) where: Base-Base interactions energy: -491.219 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.822 local terms energy: -239.839593 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -59.486 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -686.954340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.954340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.028562 (E_RNA) where: Base-Base interactions energy: -473.634 where: short stacking energy: -200.408 Base-Backbone interact. energy: -0.785 local terms energy: -212.609715 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -627.810412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.810412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.895897 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -190.130 Base-Backbone interact. energy: -1.587 local terms energy: -198.040908 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -47.183 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -547.089157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.089157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.598540 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -163.513 Base-Backbone interact. energy: 0.322 local terms energy: -185.516683 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.208 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.377839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640455 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -150.818 Base-Backbone interact. energy: 0.357 local terms energy: -204.979025 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -38.822 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: 311 Temperature: 1.150000 Total energy: -451.100688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.127540 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -135.473 Base-Backbone interact. energy: 0.482 local terms energy: -174.981094 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -483.736784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958611 (E_RNA) where: Base-Base interactions energy: -342.533 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.198 local terms energy: -141.227817 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -33.695 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -369.427971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.427971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.609863 (E_RNA) where: Base-Base interactions energy: -231.573 where: short stacking energy: -114.569 Base-Backbone interact. energy: 0.238 local terms energy: -138.274885 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -16.877 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -388.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198539 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.056 local terms energy: -149.866134 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -368.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527360 (E_RNA) where: Base-Base interactions energy: -223.599 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.582 local terms energy: -144.346969 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -725.303000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.442230 (E_RNA) where: Base-Base interactions energy: -497.837 where: short stacking energy: -220.762 Base-Backbone interact. energy: -2.263 local terms energy: -225.342415 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -65.180 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -699.814121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.814121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.814121 (E_RNA) where: Base-Base interactions energy: -484.519 where: short stacking energy: -210.906 Base-Backbone interact. energy: -1.477 local terms energy: -213.818562 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -647.694571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.694571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.976575 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -188.712 Base-Backbone interact. energy: -1.627 local terms energy: -210.682471 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -52.227 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -546.579109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342306 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.285 local terms energy: -192.134323 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -39.593 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.090970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181119 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.851 local terms energy: -198.626325 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -46.489 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -501.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994587 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -159.962 Base-Backbone interact. energy: 0.325 local terms energy: -183.059445 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.962 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -448.822403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.232453 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.592 local terms energy: -162.914592 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -25.405 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -415.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.776774 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.782 local terms energy: -155.434991 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -25.960 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -398.757627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.351514 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -123.173 Base-Backbone interact. energy: 0.468 local terms energy: -150.506909 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -34.939 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -349.469650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.339261 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -100.940 Base-Backbone interact. energy: 0.101 local terms energy: -151.513740 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -12.353 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -730.537926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.537926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.198663 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -222.759 Base-Backbone interact. energy: 0.047 local terms energy: -230.912570 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -64.787 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -685.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.912188 (E_RNA) where: Base-Base interactions energy: -459.152 where: short stacking energy: -198.514 Base-Backbone interact. energy: -0.899 local terms energy: -225.861427 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -50.689 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -640.176160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.176160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.176491 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.323 local terms energy: -210.666441 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -569.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879560 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.472 local terms energy: -200.185630 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -53.745 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -518.253703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545655 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -172.136 Base-Backbone interact. energy: 0.562 local terms energy: -187.272390 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -45.657 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -469.371986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.371986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.807536 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.694 local terms energy: -193.791857 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -34.402 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -455.600359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828874 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.935 local terms energy: -152.716258 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -22.894 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -432.867111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.874702 (E_RNA) where: Base-Base interactions energy: -281.596 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.286 local terms energy: -150.991988 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -370.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.216021 (E_RNA) where: Base-Base interactions energy: -214.158 where: short stacking energy: -100.968 Base-Backbone interact. energy: 0.260 local terms energy: -157.318392 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.933 (S_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: 313 Temperature: 1.350000 Total energy: -349.868909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.449250 (E_RNA) where: Base-Base interactions energy: -216.654 where: short stacking energy: -101.088 Base-Backbone interact. energy: 0.685 local terms energy: -134.480029 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -15.127 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: 314 Temperature: 0.900000 Total energy: -730.295546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.691272 (E_RNA) where: Base-Base interactions energy: -486.598 where: short stacking energy: -217.838 Base-Backbone interact. energy: -0.577 local terms energy: -243.516405 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -66.859 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -690.306409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.306409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.340674 (E_RNA) where: Base-Base interactions energy: -479.143 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.059 local terms energy: -211.138700 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -53.914 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: 314 Temperature: 1.000000 Total energy: -633.860498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.109152 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -190.380 Base-Backbone interact. energy: -2.737 local terms energy: -213.485831 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -43.867 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -584.518005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634705 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -179.494 Base-Backbone interact. energy: -1.014 local terms energy: -224.291017 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -524.440693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825304 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -149.319 Base-Backbone interact. energy: -1.945 local terms energy: -189.565084 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -39.907 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -447.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.785452 (E_RNA) where: Base-Base interactions energy: -280.395 where: short stacking energy: -129.136 Base-Backbone interact. energy: -1.230 local terms energy: -166.160485 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -463.443057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.443057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649191 (E_RNA) where: Base-Base interactions energy: -301.537 where: short stacking energy: -136.757 Base-Backbone interact. energy: 0.777 local terms energy: -162.889057 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -34.474 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -449.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.174374 (E_RNA) where: Base-Base interactions energy: -287.503 where: short stacking energy: -139.318 Base-Backbone interact. energy: 0.870 local terms energy: -163.541475 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -23.851 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -382.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.363209 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -102.843 Base-Backbone interact. energy: 6.560 local terms energy: -155.512948 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.950 (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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -328.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.284581 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.242 local terms energy: -139.397122 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -19.740 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -731.614632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.614632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.012468 (E_RNA) where: Base-Base interactions energy: -496.590 where: short stacking energy: -204.430 Base-Backbone interact. energy: -3.494 local terms energy: -231.928147 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -62.369 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -682.673316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.673316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.806210 (E_RNA) where: Base-Base interactions energy: -477.048 where: short stacking energy: -205.353 Base-Backbone interact. energy: -0.634 local terms energy: -205.124550 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -56.593 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -628.054567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.054567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.088489 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -191.988 Base-Backbone interact. energy: -1.316 local terms energy: -190.069760 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -46.767 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.665932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979021 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -193.350 Base-Backbone interact. energy: -1.344 local terms energy: -192.054706 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -49.187 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -532.725144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.725144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.454330 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -183.990 Base-Backbone interact. energy: -1.093 local terms energy: -206.229539 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -45.075 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -486.682167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921081 (E_RNA) where: Base-Base interactions energy: -303.751 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.916 local terms energy: -182.254578 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -34.697 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -455.183184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.183184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.248649 (E_RNA) where: Base-Base interactions energy: -289.791 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.207 local terms energy: -164.250248 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -466.079263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.459327 (E_RNA) where: Base-Base interactions energy: -302.788 where: short stacking energy: -139.002 Base-Backbone interact. energy: -1.828 local terms energy: -161.843172 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -28.102 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -363.562523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.893600 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -95.539 Base-Backbone interact. energy: -1.028 local terms energy: -156.083114 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -18.336 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -351.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.310835 (E_RNA) where: Base-Base interactions energy: -214.245 where: short stacking energy: -86.828 Base-Backbone interact. energy: 1.470 local terms energy: -138.536156 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -738.148209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.148209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.551383 (E_RNA) where: Base-Base interactions energy: -516.416 where: short stacking energy: -222.949 Base-Backbone interact. energy: -1.963 local terms energy: -220.172350 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -67.187 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -693.739509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.786799 (E_RNA) where: Base-Base interactions energy: -485.786 where: short stacking energy: -205.738 Base-Backbone interact. energy: 0.472 local terms energy: -208.472181 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -51.882 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -638.892402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.892402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.028723 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -190.630 Base-Backbone interact. energy: -0.521 local terms energy: -206.548325 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.749674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332664 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -180.850 Base-Backbone interact. energy: -1.713 local terms energy: -213.763621 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -58.354 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -546.949257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.949257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521190 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -164.350 Base-Backbone interact. energy: 0.446 local terms energy: -187.069262 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.568 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -513.780488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900992 (E_RNA) where: Base-Base interactions energy: -338.067 where: short stacking energy: -148.600 Base-Backbone interact. energy: -1.254 local terms energy: -174.579805 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -497.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.977848 (E_RNA) where: Base-Base interactions energy: -317.047 where: short stacking energy: -129.257 Base-Backbone interact. energy: -1.807 local terms energy: -179.123323 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -423.515610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.844363 (E_RNA) where: Base-Base interactions energy: -265.239 where: short stacking energy: -130.857 Base-Backbone interact. energy: -2.046 local terms energy: -156.560067 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -23.454 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -371.920598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048722 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.898 local terms energy: -150.244498 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -29.692 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -354.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974906 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -102.663 Base-Backbone interact. energy: 0.401 local terms energy: -144.443242 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -744.068243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.068243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.452688 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -213.879 Base-Backbone interact. energy: -1.960 local terms energy: -242.305213 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -67.766 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -699.010986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.010986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.010986 (E_RNA) where: Base-Base interactions energy: -482.915 where: short stacking energy: -216.869 Base-Backbone interact. energy: -1.043 local terms energy: -215.052751 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -638.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.536029 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.823 local terms energy: -191.295619 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -45.402 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -595.596851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786819 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -190.910 Base-Backbone interact. energy: -1.360 local terms energy: -213.786194 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -57.846 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -520.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146601 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.699 local terms energy: -187.203234 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -46.311 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -524.239351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482370 (E_RNA) where: Base-Base interactions energy: -335.452 where: short stacking energy: -162.854 Base-Backbone interact. energy: -1.615 local terms energy: -187.414682 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -497.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163024 (E_RNA) where: Base-Base interactions energy: -323.050 where: short stacking energy: -138.694 Base-Backbone interact. energy: 0.226 local terms energy: -174.339532 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.999 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -379.616712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.616712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.881788 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -90.776 Base-Backbone interact. energy: 0.296 local terms energy: -151.695150 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -379.748428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.929045 (E_RNA) where: Base-Base interactions energy: -221.348 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.587 local terms energy: -157.994007 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -356.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462108 (E_RNA) where: Base-Base interactions energy: -211.271 where: short stacking energy: -102.176 Base-Backbone interact. energy: 0.528 local terms energy: -145.718319 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -18.097 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -732.179664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.179664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.590633 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -221.158 Base-Backbone interact. energy: -1.106 local terms energy: -244.493076 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -691.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.676960 (E_RNA) where: Base-Base interactions energy: -480.551 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.974 local terms energy: -210.151982 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -58.982 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -642.929483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.929483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.992589 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -204.343 Base-Backbone interact. energy: -0.611 local terms energy: -207.058766 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -52.051 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.588481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664569 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.457 local terms energy: -211.167657 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -517.320109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.320109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786602 (E_RNA) where: Base-Base interactions energy: -313.389 where: short stacking energy: -148.326 Base-Backbone interact. energy: -1.117 local terms energy: -203.280716 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.628 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -492.012562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.012562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139184 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -139.343 Base-Backbone interact. energy: -1.355 local terms energy: -189.458646 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -34.154 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -540.719396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.460079 (E_RNA) where: Base-Base interactions energy: -380.551 where: short stacking energy: -159.574 Base-Backbone interact. energy: 3.369 local terms energy: -164.278883 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.091 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -409.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.353377 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -129.859 Base-Backbone interact. energy: 0.239 local terms energy: -164.573691 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -384.216134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.336427 (E_RNA) where: Base-Base interactions energy: -226.706 where: short stacking energy: -119.996 Base-Backbone interact. energy: 0.156 local terms energy: -157.786301 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -359.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159159 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -102.537 Base-Backbone interact. energy: -1.739 local terms energy: -150.411878 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -732.654341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.654341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.099047 (E_RNA) where: Base-Base interactions energy: -503.320 where: short stacking energy: -227.442 Base-Backbone interact. energy: -1.563 local terms energy: -228.216616 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -687.254363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.254363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.255083 (E_RNA) where: Base-Base interactions energy: -480.093 where: short stacking energy: -217.630 Base-Backbone interact. energy: -0.968 local terms energy: -206.194963 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -628.300039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.300039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.353192 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -187.926 Base-Backbone interact. energy: -1.049 local terms energy: -201.000700 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -46.102 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -528.348493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.348493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976109 (E_RNA) where: Base-Base interactions energy: -332.414 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.374 local terms energy: -196.188031 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -41.087 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -541.878382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056875 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.404 local terms energy: -196.940372 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -565.608677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848665 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.381 local terms energy: -187.793857 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -41.039 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -445.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.681047 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -130.039 Base-Backbone interact. energy: -0.636 local terms energy: -165.637825 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -29.235 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -434.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119130 (E_RNA) where: Base-Base interactions energy: -275.102 where: short stacking energy: -125.689 Base-Backbone interact. energy: 1.678 local terms energy: -161.695648 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -30.919 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: 319 Temperature: 1.300000 Total energy: -352.248779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.248779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.492641 (E_RNA) where: Base-Base interactions energy: -216.223 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.076 local terms energy: -136.193609 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -343.207505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.853758 (E_RNA) where: Base-Base interactions energy: -200.914 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.870 local terms energy: -142.069882 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -10.707 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: 320 Temperature: 0.900000 Total energy: -728.051003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.051003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.353933 (E_RNA) where: Base-Base interactions energy: -490.126 where: short stacking energy: -216.536 Base-Backbone interact. energy: -2.378 local terms energy: -235.849811 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -66.719 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -705.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.262344 (E_RNA) where: Base-Base interactions energy: -493.885 where: short stacking energy: -211.531 Base-Backbone interact. energy: -1.639 local terms energy: -209.738017 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -53.091 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -635.040803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.040803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.049574 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.596 local terms energy: -189.100491 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -529.979419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.979419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096280 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -171.610 Base-Backbone interact. energy: 0.122 local terms energy: -191.090379 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -594.677647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841813 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -175.777 Base-Backbone interact. energy: 3.835 local terms energy: -197.483002 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -40.616 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -503.679479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.679479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.829216 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.971 local terms energy: -178.788043 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -37.994 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -451.242954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.242954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290892 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -123.866 Base-Backbone interact. energy: -1.278 local terms energy: -186.344976 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -24.565 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -437.089286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.089286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.191445 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.729 local terms energy: -169.373143 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -25.189 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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -354.750028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.533455 (E_RNA) where: Base-Base interactions energy: -209.008 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.715 local terms energy: -145.811295 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.783 (S_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: 320 Temperature: 1.350000 Total energy: -379.210076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639900 (E_RNA) where: Base-Base interactions energy: -214.845 where: short stacking energy: -98.659 Base-Backbone interact. energy: -0.418 local terms energy: -164.377023 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -737.757037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.757037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.013156 (E_RNA) where: Base-Base interactions energy: -509.721 where: short stacking energy: -218.723 Base-Backbone interact. energy: -2.249 local terms energy: -226.043049 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -66.641 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -703.591668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.591668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.602029 (E_RNA) where: Base-Base interactions energy: -494.630 where: short stacking energy: -210.032 Base-Backbone interact. energy: -0.701 local terms energy: -208.270621 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -632.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.192298 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -185.193 Base-Backbone interact. energy: -1.117 local terms energy: -213.624519 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -51.907 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -580.335161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961828 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -172.992 Base-Backbone interact. energy: 2.020 local terms energy: -193.256474 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -40.127 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -554.064131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191568 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.267 local terms energy: -191.370265 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.144 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: 321 Temperature: 1.150000 Total energy: -474.179193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363290 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.828 local terms energy: -180.309727 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -36.514 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: 321 Temperature: 1.200000 Total energy: -497.071328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.071328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.768920 (E_RNA) where: Base-Base interactions energy: -311.980 where: short stacking energy: -154.507 Base-Backbone interact. energy: -1.360 local terms energy: -185.429327 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.698 (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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -379.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.120737 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -119.215 Base-Backbone interact. energy: -0.212 local terms energy: -143.534174 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -18.290 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -377.862722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022197 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -114.691 Base-Backbone interact. energy: -1.507 local terms energy: -132.766349 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -18.266 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -341.852180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.852180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.115758 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -99.221 Base-Backbone interact. energy: 2.356 local terms energy: -133.942068 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 5.264 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -723.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.018772 (E_RNA) where: Base-Base interactions energy: -522.108 where: short stacking energy: -216.085 Base-Backbone interact. energy: 2.594 local terms energy: -204.505128 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -705.254369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.254369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.557121 (E_RNA) where: Base-Base interactions energy: -473.260 where: short stacking energy: -209.440 Base-Backbone interact. energy: -1.239 local terms energy: -231.057930 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -58.465 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -621.645699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.645699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.721587 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -187.400 Base-Backbone interact. energy: -1.027 local terms energy: -192.501262 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -38.764 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -600.753080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774255 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.941 local terms energy: -205.324241 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -44.768 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -555.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859125 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -177.733 Base-Backbone interact. energy: -1.342 local terms energy: -194.579404 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -50.592 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -478.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169201 (E_RNA) where: Base-Base interactions energy: -292.601 where: short stacking energy: -140.474 Base-Backbone interact. energy: 0.848 local terms energy: -187.416189 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -35.815 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: 322 Temperature: 1.200000 Total energy: -483.609737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.653040 (E_RNA) where: Base-Base interactions energy: -297.669 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.983 local terms energy: -185.000710 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -39.242 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -412.929818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.332555 (E_RNA) where: Base-Base interactions energy: -268.149 where: short stacking energy: -124.714 Base-Backbone interact. energy: -1.167 local terms energy: -144.016594 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -362.846733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.846733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001692 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -106.158 Base-Backbone interact. energy: -1.512 local terms energy: -138.895572 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -14.784 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -315.728523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.728523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.288181 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -89.279 Base-Backbone interact. energy: 0.649 local terms energy: -142.723250 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -734.486949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.486949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.681277 (E_RNA) where: Base-Base interactions energy: -513.253 where: short stacking energy: -218.331 Base-Backbone interact. energy: -2.083 local terms energy: -219.345604 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -55.674 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -700.987104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.661044 (E_RNA) where: Base-Base interactions energy: -476.511 where: short stacking energy: -205.734 Base-Backbone interact. energy: -0.893 local terms energy: -224.257293 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -62.819 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -608.933700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.933700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041730 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -183.752 Base-Backbone interact. energy: -1.302 local terms energy: -200.570066 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.077 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -595.785698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833529 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -173.271 Base-Backbone interact. energy: 0.649 local terms energy: -191.509218 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -500.306271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.306271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959973 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.186 local terms energy: -185.703385 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -39.028 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -508.134843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221518 (E_RNA) where: Base-Base interactions energy: -310.311 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.791 local terms energy: -197.120330 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -489.252007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.252007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477157 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -161.306 Base-Backbone interact. energy: 0.549 local terms energy: -184.122412 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -380.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.632231 (E_RNA) where: Base-Base interactions energy: -209.589 where: short stacking energy: -104.590 Base-Backbone interact. energy: 0.031 local terms energy: -171.074086 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -22.572 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -361.088893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.088893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.264060 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -97.256 Base-Backbone interact. energy: -1.552 local terms energy: -127.088704 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -18.976 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: 323 Temperature: 1.350000 Total energy: -355.889836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.889836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.461744 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -96.094 Base-Backbone interact. energy: 2.559 local terms energy: -152.204940 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 1.572 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -726.019238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.019238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.105002 (E_RNA) where: Base-Base interactions energy: -504.036 where: short stacking energy: -213.812 Base-Backbone interact. energy: -0.647 local terms energy: -221.421172 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -685.196126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.294580 (E_RNA) where: Base-Base interactions energy: -455.782 where: short stacking energy: -204.490 Base-Backbone interact. energy: -0.635 local terms energy: -228.878308 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -64.410 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -619.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.677407 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -188.710 Base-Backbone interact. energy: 0.408 local terms energy: -200.738138 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -40.922 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: 324 Temperature: 1.050000 Total energy: -616.833033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.833033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.972589 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -182.261 Base-Backbone interact. energy: 0.788 local terms energy: -203.661983 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -49.294 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -476.672015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.672015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.723731 (E_RNA) where: Base-Base interactions energy: -271.298 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.261 local terms energy: -205.164378 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -494.277059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.277059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769195 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -137.052 Base-Backbone interact. energy: 1.410 local terms energy: -176.970905 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -32.971 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -468.724133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966926 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.395 local terms energy: -179.801764 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -35.711 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -363.712966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786918 (E_RNA) where: Base-Base interactions energy: -211.223 where: short stacking energy: -102.468 Base-Backbone interact. energy: -0.738 local terms energy: -151.825518 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -391.159687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.159687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348556 (E_RNA) where: Base-Base interactions energy: -237.445 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.177 local terms energy: -153.726393 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -343.285222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.486532 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -101.157 Base-Backbone interact. energy: -1.329 local terms energy: -141.665285 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -12.445 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -712.275219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.275219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.366729 (E_RNA) where: Base-Base interactions energy: -502.723 where: short stacking energy: -206.730 Base-Backbone interact. energy: 1.361 local terms energy: -211.004851 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -43.377 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: 325 Temperature: 0.950000 Total energy: -689.432675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.432675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.982299 (E_RNA) where: Base-Base interactions energy: -467.283 where: short stacking energy: -203.102 Base-Backbone interact. energy: -0.925 local terms energy: -221.774389 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -62.646 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -619.148765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308983 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -187.132 Base-Backbone interact. energy: 0.863 local terms energy: -205.838750 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.304 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -629.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.485627 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -187.481 Base-Backbone interact. energy: -1.233 local terms energy: -212.374842 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -515.018512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.018512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.543816 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.884 local terms energy: -181.462030 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -44.519 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -494.503051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.503051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.662555 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.407 local terms energy: -181.889164 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -40.335 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -485.701203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.720747 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.248 local terms energy: -181.112905 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -372.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.587637 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.163 local terms energy: -160.712990 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -16.713 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -370.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.456815 (E_RNA) where: Base-Base interactions energy: -233.659 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.647 local terms energy: -136.149994 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -344.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.794572 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.627 local terms energy: -143.490659 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 1.046 (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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -718.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.422741 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -205.126 Base-Backbone interact. energy: -0.830 local terms energy: -234.853212 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -57.588 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -711.697682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.697682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.825459 (E_RNA) where: Base-Base interactions energy: -503.611 where: short stacking energy: -200.826 Base-Backbone interact. energy: -0.946 local terms energy: -207.268258 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -52.535 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -632.132167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.132167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.250427 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -175.028 Base-Backbone interact. energy: -1.049 local terms energy: -204.392178 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -45.715 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -607.880894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118828 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -174.478 Base-Backbone interact. energy: 2.492 local terms energy: -187.938243 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -47.484 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -504.949959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.949959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426388 (E_RNA) where: Base-Base interactions energy: -320.260 where: short stacking energy: -164.658 Base-Backbone interact. energy: 0.261 local terms energy: -185.428293 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -486.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158938 (E_RNA) where: Base-Base interactions energy: -314.395 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.475 local terms energy: -172.289482 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -35.941 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -458.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177525 (E_RNA) where: Base-Base interactions energy: -299.697 where: short stacking energy: -136.259 Base-Backbone interact. energy: 0.702 local terms energy: -160.182536 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -25.587 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -384.903558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.903558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.016105 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.698 local terms energy: -155.565392 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -365.001607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166735 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.403 local terms energy: -150.158036 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -21.568 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -352.159071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.159071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264769 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -103.799 Base-Backbone interact. energy: 1.855 local terms energy: -145.383999 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -718.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.018115 (E_RNA) where: Base-Base interactions energy: -486.466 where: short stacking energy: -204.328 Base-Backbone interact. energy: -0.327 local terms energy: -232.224764 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -708.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061522 (E_RNA) where: Base-Base interactions energy: -508.715 where: short stacking energy: -202.582 Base-Backbone interact. energy: 1.466 local terms energy: -201.812718 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -53.650 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -620.198269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.198269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.255996 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -185.500 Base-Backbone interact. energy: -2.282 local terms energy: -208.621076 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.435 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: 327 Temperature: 1.050000 Total energy: -623.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827394 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -184.650 Base-Backbone interact. energy: -0.490 local terms energy: -201.719897 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -46.024 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -491.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557945 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -153.110 Base-Backbone interact. energy: -1.297 local terms energy: -177.129946 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -489.035671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.035671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117002 (E_RNA) where: Base-Base interactions energy: -299.301 where: short stacking energy: -147.163 Base-Backbone interact. energy: -2.311 local terms energy: -187.504945 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -36.335 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: 327 Temperature: 1.200000 Total energy: -408.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.683032 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.785 local terms energy: -157.468295 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -386.418967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.526815 (E_RNA) where: Base-Base interactions energy: -223.530 where: short stacking energy: -111.128 Base-Backbone interact. energy: -2.317 local terms energy: -160.679655 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -370.365869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091060 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -110.255 Base-Backbone interact. energy: -1.223 local terms energy: -138.398889 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -22.979 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -348.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.087947 (E_RNA) where: Base-Base interactions energy: -220.656 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.104 local terms energy: -128.327638 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -18.273 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -744.282576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.282576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.377709 (E_RNA) where: Base-Base interactions energy: -518.001 where: short stacking energy: -221.894 Base-Backbone interact. energy: -1.397 local terms energy: -224.979479 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -712.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.547297 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -218.918 Base-Backbone interact. energy: 0.641 local terms energy: -225.179891 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -66.539 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -660.382957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.382957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.460540 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -198.200 Base-Backbone interact. energy: -1.102 local terms energy: -204.398756 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -48.582 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: 328 Temperature: 1.050000 Total energy: -599.746525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924721 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -175.890 Base-Backbone interact. energy: -1.375 local terms energy: -195.253436 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -44.877 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -491.892776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.174417 (E_RNA) where: Base-Base interactions energy: -315.932 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.338 local terms energy: -175.904535 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -470.462260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.462260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.579366 (E_RNA) where: Base-Base interactions energy: -285.265 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.438 local terms energy: -184.876095 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -492.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302337 (E_RNA) where: Base-Base interactions energy: -308.389 where: short stacking energy: -141.311 Base-Backbone interact. energy: -1.891 local terms energy: -183.022784 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -396.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.447513 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -112.088 Base-Backbone interact. energy: 0.414 local terms energy: -148.416612 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -16.937 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -357.801615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.016609 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -94.876 Base-Backbone interact. energy: 0.992 local terms energy: -132.147621 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -16.354 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -359.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138087 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -115.758 Base-Backbone interact. energy: 0.040 local terms energy: -131.562456 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -716.867591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.867591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.049503 (E_RNA) where: Base-Base interactions energy: -499.073 where: short stacking energy: -205.181 Base-Backbone interact. energy: -0.309 local terms energy: -217.667917 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -711.027399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.027399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158670 (E_RNA) where: Base-Base interactions energy: -489.424 where: short stacking energy: -206.097 Base-Backbone interact. energy: -1.699 local terms energy: -220.035438 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -59.369 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: 329 Temperature: 1.000000 Total energy: -624.369559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.369559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.592040 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -188.028 Base-Backbone interact. energy: -1.277 local terms energy: -201.571427 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -46.138 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: 329 Temperature: 1.050000 Total energy: -613.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339368 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -174.923 Base-Backbone interact. energy: 0.347 local terms energy: -191.029996 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -514.371923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.371923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.983465 (E_RNA) where: Base-Base interactions energy: -332.527 where: short stacking energy: -158.050 Base-Backbone interact. energy: -2.619 local terms energy: -179.837026 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -509.447063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.447063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.483273 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -154.644 Base-Backbone interact. energy: -1.384 local terms energy: -196.800051 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -437.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581495 (E_RNA) where: Base-Base interactions energy: -283.258 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.244 local terms energy: -154.080026 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -425.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.866647 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -133.457 Base-Backbone interact. energy: -1.060 local terms energy: -156.775167 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -24.518 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -372.144637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594833 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.730 local terms energy: -155.225584 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -374.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.207323 (E_RNA) where: Base-Base interactions energy: -219.895 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.354 local terms energy: -154.958368 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -16.480 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -702.822600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.822600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.841072 (E_RNA) where: Base-Base interactions energy: -494.686 where: short stacking energy: -206.975 Base-Backbone interact. energy: 0.821 local terms energy: -208.975758 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -49.854 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: 330 Temperature: 0.950000 Total energy: -693.186777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.186777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.635858 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -212.959 Base-Backbone interact. energy: -1.069 local terms energy: -216.598739 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -66.410 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -631.256998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.256998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.257088 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -185.751 Base-Backbone interact. energy: -0.710 local terms energy: -193.645946 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -586.108316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129666 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -177.525 Base-Backbone interact. energy: 0.404 local terms energy: -192.914207 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -45.760 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -529.029827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035866 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.906 local terms energy: -198.377405 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -43.250 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: 330 Temperature: 1.150000 Total energy: -499.331467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.331467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756383 (E_RNA) where: Base-Base interactions energy: -311.605 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.871 local terms energy: -187.279958 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -38.670 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -442.961951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.961951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.132967 (E_RNA) where: Base-Base interactions energy: -276.939 where: short stacking energy: -128.901 Base-Backbone interact. energy: -1.372 local terms energy: -164.822017 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -27.925 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: 330 Temperature: 1.250000 Total energy: -416.054309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.246317 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -109.326 Base-Backbone interact. energy: -1.398 local terms energy: -165.963018 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -20.002 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -355.173342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.173342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880459 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -114.992 Base-Backbone interact. energy: -1.270 local terms energy: -135.420112 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -22.030 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -391.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.927076 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.068 local terms energy: -146.166632 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -705.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.656877 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -204.186 Base-Backbone interact. energy: -2.295 local terms energy: -225.477676 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -51.474 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: 331 Temperature: 0.950000 Total energy: -694.576502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.576502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.842044 (E_RNA) where: Base-Base interactions energy: -464.066 where: short stacking energy: -211.410 Base-Backbone interact. energy: -0.299 local terms energy: -230.477060 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -63.501 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -632.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.673200 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -185.328 Base-Backbone interact. energy: -0.393 local terms energy: -206.266291 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -592.767045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820575 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -169.602 Base-Backbone interact. energy: 0.873 local terms energy: -191.384886 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -538.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.951420 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.488 local terms energy: -195.168995 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -495.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594920 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.375 local terms energy: -173.783950 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.147 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -462.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.874752 (E_RNA) where: Base-Base interactions energy: -281.184 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.622 local terms energy: -181.068672 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -413.569106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.569106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.780222 (E_RNA) where: Base-Base interactions energy: -253.572 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.704 local terms energy: -159.504176 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -21.886 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -339.164866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.164866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.987746 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -97.832 Base-Backbone interact. energy: -1.123 local terms energy: -135.698832 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -349.506872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.506872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.955704 (E_RNA) where: Base-Base interactions energy: -207.782 where: short stacking energy: -103.115 Base-Backbone interact. energy: -1.090 local terms energy: -141.084275 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -701.370244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.370244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.774511 (E_RNA) where: Base-Base interactions energy: -481.116 where: short stacking energy: -204.871 Base-Backbone interact. energy: 0.674 local terms energy: -221.332493 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -61.111 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -711.567081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864616 (E_RNA) where: Base-Base interactions energy: -486.985 where: short stacking energy: -208.719 Base-Backbone interact. energy: -1.970 local terms energy: -222.909147 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -54.687 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -642.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.628802 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -186.866 Base-Backbone interact. energy: -0.877 local terms energy: -210.754301 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -47.197 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: 332 Temperature: 1.050000 Total energy: -618.094890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.269928 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.315 local terms energy: -198.328719 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -42.455 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -542.405801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920549 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -155.104 Base-Backbone interact. energy: 1.487 local terms energy: -197.257355 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -38.312 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -458.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414279 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.503 local terms energy: -179.089034 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -466.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726407 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.761 local terms energy: -170.344026 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -20.927 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: 332 Temperature: 1.250000 Total energy: -384.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723197 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -90.190 Base-Backbone interact. energy: 1.897 local terms energy: -153.659806 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -13.568 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -364.074053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092463 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -97.618 Base-Backbone interact. energy: -3.048 local terms energy: -149.023586 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -344.756277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.056015 (E_RNA) where: Base-Base interactions energy: -215.463 where: short stacking energy: -94.506 Base-Backbone interact. energy: 1.480 local terms energy: -131.073167 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -717.588241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.588241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.160667 (E_RNA) where: Base-Base interactions energy: -487.733 where: short stacking energy: -215.581 Base-Backbone interact. energy: -2.787 local terms energy: -227.640902 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -63.470 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -708.916091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.916091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.991817 (E_RNA) where: Base-Base interactions energy: -497.991 where: short stacking energy: -207.668 Base-Backbone interact. energy: -1.792 local terms energy: -209.209179 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -50.935 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: 333 Temperature: 1.000000 Total energy: -654.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.271590 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -197.040 Base-Backbone interact. energy: -2.402 local terms energy: -210.399888 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -56.141 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.528253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940518 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -178.520 Base-Backbone interact. energy: -0.853 local terms energy: -194.963876 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -42.750 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -531.699387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.699387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987358 (E_RNA) where: Base-Base interactions energy: -342.091 where: short stacking energy: -157.715 Base-Backbone interact. energy: -1.696 local terms energy: -188.200247 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -35.018 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -508.655923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.674265 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -148.283 Base-Backbone interact. energy: -2.940 local terms energy: -192.616328 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -464.753478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.753478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.411997 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.843 local terms energy: -174.584914 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -27.434 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -381.493815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.897432 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -111.800 Base-Backbone interact. energy: -1.315 local terms energy: -153.755677 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -25.582 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -364.900638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.900638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538989 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -94.154 Base-Backbone interact. energy: 0.157 local terms energy: -143.390207 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -9.600 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -335.501831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.945299 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -91.593 Base-Backbone interact. energy: -1.009 local terms energy: -128.591164 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -3.490 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -724.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.156839 (E_RNA) where: Base-Base interactions energy: -495.843 where: short stacking energy: -213.002 Base-Backbone interact. energy: -1.668 local terms energy: -226.645346 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -52.866 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -703.714025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.714025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.886540 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.955 local terms energy: -221.082679 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -65.289 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -648.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.378533 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -196.846 Base-Backbone interact. energy: -1.079 local terms energy: -212.030006 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -48.985 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.423383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423383 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -170.849 Base-Backbone interact. energy: 1.573 local terms energy: -185.580855 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -510.952375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998674 (E_RNA) where: Base-Base interactions energy: -323.032 where: short stacking energy: -156.449 Base-Backbone interact. energy: -1.405 local terms energy: -186.561155 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -517.715115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.715115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982665 (E_RNA) where: Base-Base interactions energy: -319.136 where: short stacking energy: -158.018 Base-Backbone interact. energy: 0.001 local terms energy: -198.847675 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -46.124 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -426.639866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.639866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.853943 (E_RNA) where: Base-Base interactions energy: -267.480 where: short stacking energy: -123.595 Base-Backbone interact. energy: -1.239 local terms energy: -158.135653 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -389.060104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.060104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.188730 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.929 local terms energy: -142.575544 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -18.630 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -372.175830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.392747 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -99.339 Base-Backbone interact. energy: 1.423 local terms energy: -165.918602 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -341.736163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506047 (E_RNA) where: Base-Base interactions energy: -189.315 where: short stacking energy: -99.659 Base-Backbone interact. energy: 1.195 local terms energy: -154.386231 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -727.605196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.605196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.024806 (E_RNA) where: Base-Base interactions energy: -503.092 where: short stacking energy: -204.810 Base-Backbone interact. energy: -1.785 local terms energy: -223.148336 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -53.637 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -710.486438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.486438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.533381 (E_RNA) where: Base-Base interactions energy: -491.267 where: short stacking energy: -223.416 Base-Backbone interact. energy: -1.627 local terms energy: -217.639769 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -63.734 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -651.273878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.273878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.347484 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.585 local terms energy: -199.574716 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -595.571969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634770 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -173.059 Base-Backbone interact. energy: 3.993 local terms energy: -186.003100 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -483.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230564 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -164.476 Base-Backbone interact. energy: -1.157 local terms energy: -183.148443 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -483.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.810959 (E_RNA) where: Base-Base interactions energy: -287.758 where: short stacking energy: -125.350 Base-Backbone interact. energy: -2.656 local terms energy: -193.397433 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -478.631494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281441 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -142.918 Base-Backbone interact. energy: -2.416 local terms energy: -175.982527 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -41.266 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: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -388.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899762 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -114.587 Base-Backbone interact. energy: -0.242 local terms energy: -138.117629 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -369.303740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.303740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.922225 (E_RNA) where: Base-Base interactions energy: -217.735 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.739 local terms energy: -151.447652 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -20.860 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -350.002521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.235340 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.514 local terms energy: -138.234456 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -18.315 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -712.386946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.386946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.476132 (E_RNA) where: Base-Base interactions energy: -488.993 where: short stacking energy: -198.585 Base-Backbone interact. energy: -1.043 local terms energy: -222.439485 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -56.882 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: 336 Temperature: 0.950000 Total energy: -706.621235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.621235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.917247 (E_RNA) where: Base-Base interactions energy: -474.199 where: short stacking energy: -207.140 Base-Backbone interact. energy: -1.670 local terms energy: -231.048684 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -65.722 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -612.850353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.850353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.868821 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -167.759 Base-Backbone interact. energy: -1.070 local terms energy: -195.264992 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -40.635 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: 336 Temperature: 1.050000 Total energy: -633.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.635366 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -192.984 Base-Backbone interact. energy: -0.579 local terms energy: -197.970521 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -495.941626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.941626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.079381 (E_RNA) where: Base-Base interactions energy: -307.986 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.911 local terms energy: -187.181979 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -46.116 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -507.120093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.120093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446950 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -146.598 Base-Backbone interact. energy: -1.438 local terms energy: -177.898180 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -43.638 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -444.267518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.758020 (E_RNA) where: Base-Base interactions energy: -279.604 where: short stacking energy: -123.586 Base-Backbone interact. energy: -1.040 local terms energy: -164.113962 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -29.298 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -391.313095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.849565 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -115.400 Base-Backbone interact. energy: -1.684 local terms energy: -166.585202 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -22.883 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -353.290113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.290113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.889184 (E_RNA) where: Base-Base interactions energy: -205.755 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.899 local terms energy: -147.234743 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.271 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -379.947342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.947342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.209695 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.322 local terms energy: -157.153249 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -28.902 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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -698.676760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.676760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688614 (E_RNA) where: Base-Base interactions energy: -480.591 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.982 local terms energy: -217.115279 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -692.343764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.343764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.737198 (E_RNA) where: Base-Base interactions energy: -477.961 where: short stacking energy: -211.220 Base-Backbone interact. energy: -0.678 local terms energy: -214.098185 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -608.778019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898231 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.193 local terms energy: -198.872135 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -39.057 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: 337 Temperature: 1.050000 Total energy: -603.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100529 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -163.404 Base-Backbone interact. energy: 0.010 local terms energy: -195.212604 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -49.582 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: 337 Temperature: 1.100000 Total energy: -489.170731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.170731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.704731 (E_RNA) where: Base-Base interactions energy: -299.692 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.963 local terms energy: -190.049238 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 1.534 (S_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: 337 Temperature: 1.150000 Total energy: -468.361055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.463351 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.398 local terms energy: -162.842288 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -27.053 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: 337 Temperature: 1.200000 Total energy: -438.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.666417 (E_RNA) where: Base-Base interactions energy: -274.739 where: short stacking energy: -129.185 Base-Backbone interact. energy: 0.745 local terms energy: -165.671659 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.673 (S_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: 337 Temperature: 1.250000 Total energy: -379.699172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438533 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.541 local terms energy: -136.535538 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -371.740855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.740855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.830535 (E_RNA) where: Base-Base interactions energy: -228.856 where: short stacking energy: -113.605 Base-Backbone interact. energy: 0.499 local terms energy: -143.473426 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -14.572 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -349.429228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.429228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.053818 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.792 local terms energy: -145.488327 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -17.697 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -698.493197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.493197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508675 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -199.125 Base-Backbone interact. energy: -2.034 local terms energy: -214.218643 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -52.149 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -709.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.939159 (E_RNA) where: Base-Base interactions energy: -492.593 where: short stacking energy: -208.627 Base-Backbone interact. energy: -0.393 local terms energy: -216.952746 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -59.639 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -608.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410222 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.738 local terms energy: -195.929545 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -597.975310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084188 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.236 local terms energy: -183.967316 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -504.376921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475093 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -154.324 Base-Backbone interact. energy: -1.302 local terms energy: -177.247358 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -491.986989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328228 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -136.726 Base-Backbone interact. energy: -1.258 local terms energy: -183.529525 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -34.891 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -451.513082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.864035 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.333 local terms energy: -182.151324 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -393.416350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.416350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580775 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -118.977 Base-Backbone interact. energy: 0.388 local terms energy: -152.409695 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -19.354 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -375.510554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725508 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.664 local terms energy: -151.047639 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -21.990 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -333.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.854612 (E_RNA) where: Base-Base interactions energy: -211.328 where: short stacking energy: -80.919 Base-Backbone interact. energy: 3.315 local terms energy: -125.841577 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -706.265199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.265199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.272583 (E_RNA) where: Base-Base interactions energy: -479.826 where: short stacking energy: -218.735 Base-Backbone interact. energy: -1.082 local terms energy: -225.364229 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -718.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.275669 (E_RNA) where: Base-Base interactions energy: -473.834 where: short stacking energy: -219.229 Base-Backbone interact. energy: -1.430 local terms energy: -244.011590 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -606.662955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812009 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -182.760 Base-Backbone interact. energy: 3.732 local terms energy: -200.960951 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -605.991618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.991618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.818817 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -175.312 Base-Backbone interact. energy: 1.771 local terms energy: -196.761017 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -46.722 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -496.717600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.717600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.100590 (E_RNA) where: Base-Base interactions energy: -314.710 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.496 local terms energy: -181.895051 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -40.357 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -479.878553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.076043 (E_RNA) where: Base-Base interactions energy: -308.350 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.381 local terms energy: -171.345189 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -425.112130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.112130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.377316 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.965 local terms energy: -154.585569 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -29.689 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -371.318560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615493 (E_RNA) where: Base-Base interactions energy: -207.894 where: short stacking energy: -95.057 Base-Backbone interact. energy: -1.518 local terms energy: -162.203098 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -9.128 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -382.425108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.425108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591835 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.760 local terms energy: -154.019073 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -22.294 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -344.719933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.719933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035286 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -102.877 Base-Backbone interact. energy: 0.414 local terms energy: -147.323935 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -728.049405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.049405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.278970 (E_RNA) where: Base-Base interactions energy: -503.760 where: short stacking energy: -224.409 Base-Backbone interact. energy: 0.107 local terms energy: -224.626007 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -65.067 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -700.965990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.029139 (E_RNA) where: Base-Base interactions energy: -476.462 where: short stacking energy: -208.274 Base-Backbone interact. energy: -1.735 local terms energy: -222.832596 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -61.556 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -631.389754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.389754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444824 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -185.107 Base-Backbone interact. energy: 0.945 local terms energy: -208.112409 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -47.927 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -604.854772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091935 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -169.786 Base-Backbone interact. energy: -2.298 local terms energy: -193.249399 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -47.003 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -518.892594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028097 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -168.872 Base-Backbone interact. energy: -1.199 local terms energy: -195.327671 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -47.192 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -477.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.323436 (E_RNA) where: Base-Base interactions energy: -300.919 where: short stacking energy: -137.751 Base-Backbone interact. energy: 2.108 local terms energy: -178.512472 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -415.021289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.021289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.063544 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.731 local terms energy: -174.625735 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -34.135 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -405.494583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687843 (E_RNA) where: Base-Base interactions energy: -236.893 where: short stacking energy: -108.185 Base-Backbone interact. energy: -1.199 local terms energy: -167.595454 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -26.549 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -357.203566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.051351 (E_RNA) where: Base-Base interactions energy: -201.748 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.479 local terms energy: -155.824977 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -20.255 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -337.800543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082075 (E_RNA) where: Base-Base interactions energy: -224.402 where: short stacking energy: -100.557 Base-Backbone interact. energy: 1.764 local terms energy: -115.443785 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -747.342735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.342735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.422652 (E_RNA) where: Base-Base interactions energy: -503.014 where: short stacking energy: -228.150 Base-Backbone interact. energy: -1.331 local terms energy: -243.077127 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -699.375217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.414000 (E_RNA) where: Base-Base interactions energy: -471.445 where: short stacking energy: -216.962 Base-Backbone interact. energy: -1.767 local terms energy: -226.202676 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -59.416 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -635.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.269647 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -177.853 Base-Backbone interact. energy: 1.738 local terms energy: -203.991627 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -50.053 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: 341 Temperature: 1.050000 Total energy: -614.020231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.266052 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -188.438 Base-Backbone interact. energy: -1.138 local terms energy: -191.101571 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -46.141 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -528.963300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038985 (E_RNA) where: Base-Base interactions energy: -345.804 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.565 local terms energy: -182.670058 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -467.469150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.469150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.635641 (E_RNA) where: Base-Base interactions energy: -294.546 where: short stacking energy: -150.940 Base-Backbone interact. energy: 1.825 local terms energy: -174.914354 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -481.797708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.797708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.896692 (E_RNA) where: Base-Base interactions energy: -304.344 where: short stacking energy: -155.358 Base-Backbone interact. energy: 1.172 local terms energy: -178.724878 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.381 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -393.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744471 (E_RNA) where: Base-Base interactions energy: -243.458 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.258 local terms energy: -151.544352 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -30.463 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -407.850349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.070516 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.992 local terms energy: -152.443292 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -21.028 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -399.976314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282472 (E_RNA) where: Base-Base interactions energy: -251.620 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.353 local terms energy: -148.308807 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -732.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553988 (E_RNA) where: Base-Base interactions energy: -504.955 where: short stacking energy: -215.445 Base-Backbone interact. energy: -1.183 local terms energy: -226.416496 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -66.046 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -696.495558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.495558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.568726 (E_RNA) where: Base-Base interactions energy: -482.684 where: short stacking energy: -198.658 Base-Backbone interact. energy: 1.256 local terms energy: -215.141001 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -643.283215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.283215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.580321 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -181.875 Base-Backbone interact. energy: -1.417 local terms energy: -219.338862 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -56.703 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -602.114015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167996 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -173.124 Base-Backbone interact. energy: -1.259 local terms energy: -202.488576 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -506.144328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.746945 (E_RNA) where: Base-Base interactions energy: -313.501 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.146 local terms energy: -193.099510 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -44.160 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -461.108426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.134233 (E_RNA) where: Base-Base interactions energy: -289.399 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.389 local terms energy: -171.346408 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -477.985287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493417 (E_RNA) where: Base-Base interactions energy: -312.221 where: short stacking energy: -137.881 Base-Backbone interact. energy: -1.487 local terms energy: -164.785398 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -25.005 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -362.142862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.142862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.367070 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -109.506 Base-Backbone interact. energy: 0.056 local terms energy: -143.668637 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -8.202 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -405.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.218250 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -108.447 Base-Backbone interact. energy: -1.291 local terms energy: -156.269253 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.790 (S_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: 342 Temperature: 1.350000 Total energy: -370.206258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.719649 (E_RNA) where: Base-Base interactions energy: -221.180 where: short stacking energy: -110.516 Base-Backbone interact. energy: -1.630 local terms energy: -148.909463 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -723.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.486635 (E_RNA) where: Base-Base interactions energy: -505.385 where: short stacking energy: -228.800 Base-Backbone interact. energy: -2.439 local terms energy: -215.662249 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -69.512 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -686.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.567383 (E_RNA) where: Base-Base interactions energy: -465.791 where: short stacking energy: -205.450 Base-Backbone interact. energy: -2.162 local terms energy: -218.613824 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -647.582372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.582372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.986952 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -200.337 Base-Backbone interact. energy: -0.503 local terms energy: -213.680101 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -612.029359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.029359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419917 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -181.311 Base-Backbone interact. energy: -0.877 local terms energy: -198.729308 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -44.228 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -522.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.629065 (E_RNA) where: Base-Base interactions energy: -326.317 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.701 local terms energy: -197.012637 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.006 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -541.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857705 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -157.607 Base-Backbone interact. energy: 3.975 local terms energy: -191.042949 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 1.004 (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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -445.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.023799 (E_RNA) where: Base-Base interactions energy: -279.100 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.329 local terms energy: -166.594064 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -372.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.457677 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -90.849 Base-Backbone interact. energy: -1.476 local terms energy: -153.894446 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -13.828 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -357.359650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.359650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455239 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -98.012 Base-Backbone interact. energy: 1.203 local terms energy: -148.946882 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -353.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138646 (E_RNA) where: Base-Base interactions energy: -207.475 where: short stacking energy: -99.247 Base-Backbone interact. energy: -2.078 local terms energy: -144.585578 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -714.239542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.239542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.567733 (E_RNA) where: Base-Base interactions energy: -492.080 where: short stacking energy: -217.917 Base-Backbone interact. energy: -0.999 local terms energy: -221.488579 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -66.941 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -696.165241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.165241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.401986 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.778 local terms energy: -209.037546 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -53.068 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -613.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524146 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -181.786 Base-Backbone interact. energy: 1.448 local terms energy: -193.136856 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -38.549 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: 344 Temperature: 1.050000 Total energy: -627.718960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.718960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.738920 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -181.117 Base-Backbone interact. energy: -2.073 local terms energy: -207.830611 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -492.520843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.791475 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.485 local terms energy: -182.202354 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -42.059 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -556.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029534 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -181.557 Base-Backbone interact. energy: -0.396 local terms energy: -199.922546 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.450 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -381.108920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430932 (E_RNA) where: Base-Base interactions energy: -218.326 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.741 local terms energy: -162.363474 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -18.615 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -446.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333130 (E_RNA) where: Base-Base interactions energy: -272.955 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.798 local terms energy: -172.580250 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -395.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.854646 (E_RNA) where: Base-Base interactions energy: -246.284 where: short stacking energy: -108.629 Base-Backbone interact. energy: 0.611 local terms energy: -150.181158 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -366.616152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.801797 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -105.297 Base-Backbone interact. energy: -1.389 local terms energy: -150.220124 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -18.759 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: 345 Temperature: 0.900000 Total energy: -710.940352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.353188 (E_RNA) where: Base-Base interactions energy: -486.001 where: short stacking energy: -216.323 Base-Backbone interact. energy: 1.863 local terms energy: -227.215728 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -65.158 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -697.563897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605923 (E_RNA) where: Base-Base interactions energy: -489.830 where: short stacking energy: -219.950 Base-Backbone interact. energy: -0.879 local terms energy: -206.896472 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.317 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -630.082757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.152734 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -184.541 Base-Backbone interact. energy: -0.275 local terms energy: -205.023329 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -45.136 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: 345 Temperature: 1.050000 Total energy: -628.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.225660 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -186.227 Base-Backbone interact. energy: -1.215 local terms energy: -210.850943 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -50.912 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -507.794696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.794696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080131 (E_RNA) where: Base-Base interactions energy: -313.927 where: short stacking energy: -167.781 Base-Backbone interact. energy: 2.213 local terms energy: -196.365637 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -43.762 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.149710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404093 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -200.938 Base-Backbone interact. energy: -0.693 local terms energy: -209.255697 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -60.352 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -377.203205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317664 (E_RNA) where: Base-Base interactions energy: -227.423 where: short stacking energy: -103.546 Base-Backbone interact. energy: -1.483 local terms energy: -148.411835 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -453.352211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.738358 (E_RNA) where: Base-Base interactions energy: -292.201 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.739 local terms energy: -160.798514 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -411.198842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235465 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -118.291 Base-Backbone interact. energy: 1.232 local terms energy: -165.320633 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -24.235 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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -351.959982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126728 (E_RNA) where: Base-Base interactions energy: -191.961 where: short stacking energy: -80.561 Base-Backbone interact. energy: 1.361 local terms energy: -161.526455 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -13.872 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: 346 Temperature: 0.900000 Total energy: -720.307770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.307770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.553258 (E_RNA) where: Base-Base interactions energy: -486.262 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.138 local terms energy: -234.153320 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -63.475 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -696.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.982938 (E_RNA) where: Base-Base interactions energy: -480.528 where: short stacking energy: -208.584 Base-Backbone interact. energy: -1.536 local terms energy: -214.918617 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -51.910 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -645.480108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.480108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.545325 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -193.289 Base-Backbone interact. energy: 0.708 local terms energy: -203.788074 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -618.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659586 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.805 local terms energy: -200.632620 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -559.192336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237770 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -161.564 Base-Backbone interact. energy: 0.313 local terms energy: -202.038624 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -492.521804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784033 (E_RNA) where: Base-Base interactions energy: -306.854 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.467 local terms energy: -185.463815 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.404 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -451.213932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.542626 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -129.827 Base-Backbone interact. energy: -1.897 local terms energy: -165.953947 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -406.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.341079 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -132.945 Base-Backbone interact. energy: 1.828 local terms energy: -144.576573 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -375.965166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.965166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.242380 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.667 local terms energy: -138.169011 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -16.314 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -349.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.923557 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -94.626 Base-Backbone interact. energy: 0.125 local terms energy: -144.401619 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -18.326 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -715.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.741778 (E_RNA) where: Base-Base interactions energy: -496.586 where: short stacking energy: -217.034 Base-Backbone interact. energy: -0.149 local terms energy: -219.006361 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -693.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517870 (E_RNA) where: Base-Base interactions energy: -474.343 where: short stacking energy: -201.915 Base-Backbone interact. energy: -1.517 local terms energy: -217.657591 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -633.970008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.067911 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -178.642 Base-Backbone interact. energy: -1.520 local terms energy: -200.297861 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -45.501 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -652.950067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.950067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.125912 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -204.149 Base-Backbone interact. energy: -1.210 local terms energy: -209.619932 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -55.176 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -556.448284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728497 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -179.375 Base-Backbone interact. energy: -2.023 local terms energy: -199.231496 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -489.202330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632984 (E_RNA) where: Base-Base interactions energy: -327.419 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.434 local terms energy: -161.780106 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -32.654 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -452.363971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.472398 (E_RNA) where: Base-Base interactions energy: -268.708 where: short stacking energy: -152.365 Base-Backbone interact. energy: -2.023 local terms energy: -181.741374 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -363.831966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052915 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.887 local terms energy: -138.986935 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -11.387 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -386.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.956673 (E_RNA) where: Base-Base interactions energy: -229.799 where: short stacking energy: -102.637 Base-Backbone interact. energy: 1.429 local terms energy: -158.586746 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -365.020995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.105223 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -105.287 Base-Backbone interact. energy: -1.340 local terms energy: -146.267264 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -16.869 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -724.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.119353 (E_RNA) where: Base-Base interactions energy: -503.701 where: short stacking energy: -215.860 Base-Backbone interact. energy: -1.186 local terms energy: -220.232721 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -63.727 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -701.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.533452 (E_RNA) where: Base-Base interactions energy: -484.468 where: short stacking energy: -210.289 Base-Backbone interact. energy: -1.449 local terms energy: -215.617043 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -57.266 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -636.846747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.846747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.873441 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -189.698 Base-Backbone interact. energy: 0.041 local terms energy: -206.714378 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -45.916 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: 348 Temperature: 1.050000 Total energy: -626.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.145980 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -197.911 Base-Backbone interact. energy: 2.612 local terms energy: -204.368608 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -553.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942225 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.690 local terms energy: -186.902642 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.153 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: 348 Temperature: 1.150000 Total energy: -505.474787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700368 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.518 local terms energy: -188.739146 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -416.021801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.793289 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -110.804 Base-Backbone interact. energy: 1.077 local terms energy: -161.007578 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -24.324 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -384.982104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251877 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.132 local terms energy: -150.379592 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -22.288 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -379.345478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422004 (E_RNA) where: Base-Base interactions energy: -231.043 where: short stacking energy: -121.575 Base-Backbone interact. energy: -1.489 local terms energy: -146.889343 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -366.424638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.424638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.479098 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.728 local terms energy: -138.612002 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -723.438146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.790868 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -202.057 Base-Backbone interact. energy: -1.176 local terms energy: -232.463922 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -59.539 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -697.001193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.001193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.051033 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -220.835 Base-Backbone interact. energy: -1.642 local terms energy: -208.315676 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -56.293 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -628.290898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.290898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.468931 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -190.408 Base-Backbone interact. energy: -1.863 local terms energy: -190.291112 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.142 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: 349 Temperature: 1.050000 Total energy: -661.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.127696 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -185.920 Base-Backbone interact. energy: -0.375 local terms energy: -216.061848 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -550.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776353 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -168.236 Base-Backbone interact. energy: 2.910 local terms energy: -202.967686 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -50.864 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -479.966378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843442 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -161.865 Base-Backbone interact. energy: 0.798 local terms energy: -180.563684 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -41.662 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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -424.406257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.406257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.845556 (E_RNA) where: Base-Base interactions energy: -268.479 where: short stacking energy: -118.633 Base-Backbone interact. energy: -2.273 local terms energy: -154.092946 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -21.089 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -397.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.287473 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -123.355 Base-Backbone interact. energy: 0.901 local terms energy: -157.267352 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -365.188641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.188641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.117737 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -107.492 Base-Backbone interact. energy: 0.985 local terms energy: -159.514632 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.929 (S_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: 349 Temperature: 1.350000 Total energy: -357.174035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.565139 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.742 local terms energy: -154.196081 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -18.948 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: 350 Temperature: 0.900000 Total energy: -720.435152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.435152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.732339 (E_RNA) where: Base-Base interactions energy: -500.924 where: short stacking energy: -215.362 Base-Backbone interact. energy: -1.530 local terms energy: -218.279145 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -61.287 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -706.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.158537 (E_RNA) where: Base-Base interactions energy: -473.098 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.877 local terms energy: -232.184070 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -64.798 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -622.637266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.637266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.663923 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.313 local terms energy: -191.953802 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -44.538 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: 350 Temperature: 1.050000 Total energy: -620.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.829256 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -173.684 Base-Backbone interact. energy: -1.711 local terms energy: -208.781358 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -566.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092684 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -172.778 Base-Backbone interact. energy: 1.638 local terms energy: -210.833154 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -471.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740916 (E_RNA) where: Base-Base interactions energy: -291.833 where: short stacking energy: -148.454 Base-Backbone interact. energy: 0.311 local terms energy: -180.218370 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -36.807 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -392.262299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.262299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.721320 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -114.754 Base-Backbone interact. energy: 2.866 local terms energy: -166.708539 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -28.785 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -400.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.067083 (E_RNA) where: Base-Base interactions energy: -241.711 where: short stacking energy: -111.444 Base-Backbone interact. energy: -1.688 local terms energy: -156.667659 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -360.128663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868971 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -105.906 Base-Backbone interact. energy: -1.336 local terms energy: -152.731523 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 4.740 (S_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: 350 Temperature: 1.350000 Total energy: -367.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.640134 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -97.886 Base-Backbone interact. energy: 1.454 local terms energy: -139.811509 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -14.169 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: 351 Temperature: 0.900000 Total energy: -726.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.779554 (E_RNA) where: Base-Base interactions energy: -500.493 where: short stacking energy: -221.917 Base-Backbone interact. energy: 0.153 local terms energy: -226.439983 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -664.223064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.223064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.234337 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -194.048 Base-Backbone interact. energy: -1.087 local terms energy: -208.318116 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -671.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.430093 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -200.131 Base-Backbone interact. energy: -3.668 local terms energy: -224.764230 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -622.955423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.955423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121264 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -194.038 Base-Backbone interact. energy: -1.255 local terms energy: -192.363190 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -45.385 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -531.765510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855527 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.238 local terms energy: -197.129083 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -47.130 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: 351 Temperature: 1.150000 Total energy: -492.344640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.344640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.936133 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.858 local terms energy: -172.571116 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -35.828 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -394.044024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.391650 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -115.151 Base-Backbone interact. energy: -1.407 local terms energy: -154.426299 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -378.680721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.686960 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.511 local terms energy: -146.645139 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -362.096779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.096779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425379 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.748 local terms energy: -143.833669 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -330.987448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.987448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.212383 (E_RNA) where: Base-Base interactions energy: -192.082 where: short stacking energy: -91.078 Base-Backbone interact. energy: -1.854 local terms energy: -137.276200 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -723.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.703261 (E_RNA) where: Base-Base interactions energy: -495.079 where: short stacking energy: -213.036 Base-Backbone interact. energy: 0.056 local terms energy: -228.679757 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -58.231 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -641.983110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.983110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.153629 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -191.453 Base-Backbone interact. energy: 0.585 local terms energy: -201.859131 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -45.200 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -646.822125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.188270 (E_RNA) where: Base-Base interactions energy: -451.331 where: short stacking energy: -209.355 Base-Backbone interact. energy: -1.433 local terms energy: -194.423921 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -58.437 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -619.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.788798 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -174.537 Base-Backbone interact. energy: -1.455 local terms energy: -196.578683 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -43.403 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: 352 Temperature: 1.100000 Total energy: -506.632938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194512 (E_RNA) where: Base-Base interactions energy: -321.484 where: short stacking energy: -158.831 Base-Backbone interact. energy: -1.201 local terms energy: -184.509510 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -489.185161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872710 (E_RNA) where: Base-Base interactions energy: -293.333 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.586 local terms energy: -195.953700 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.502 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -440.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.110583 (E_RNA) where: Base-Base interactions energy: -257.048 where: short stacking energy: -113.466 Base-Backbone interact. energy: -1.109 local terms energy: -182.954180 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -30.564 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -417.298487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.298487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.088745 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -123.552 Base-Backbone interact. energy: -2.358 local terms energy: -165.775755 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.790 (S_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: 352 Temperature: 1.300000 Total energy: -374.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.152358 (E_RNA) where: Base-Base interactions energy: -222.664 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.847 local terms energy: -151.641839 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -348.773683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.773683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.744846 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.369 local terms energy: -139.780772 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -736.040897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.040897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.101379 (E_RNA) where: Base-Base interactions energy: -499.481 where: short stacking energy: -225.093 Base-Backbone interact. energy: -1.509 local terms energy: -235.111916 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -672.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.728678 (E_RNA) where: Base-Base interactions energy: -457.085 where: short stacking energy: -196.132 Base-Backbone interact. energy: -1.615 local terms energy: -214.028893 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -645.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.615206 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -188.539 Base-Backbone interact. energy: 4.618 local terms energy: -207.568208 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -633.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.177766 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.586 local terms energy: -197.209011 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -476.132858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726176 (E_RNA) where: Base-Base interactions energy: -294.660 where: short stacking energy: -143.671 Base-Backbone interact. energy: 0.310 local terms energy: -182.376001 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -510.937045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132351 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -152.964 Base-Backbone interact. energy: -1.756 local terms energy: -191.271944 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -40.429 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -450.017690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.017690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.812229 (E_RNA) where: Base-Base interactions energy: -287.797 where: short stacking energy: -138.607 Base-Backbone interact. energy: 0.585 local terms energy: -163.600400 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.217 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -409.924034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.293172 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -135.175 Base-Backbone interact. energy: 0.487 local terms energy: -142.537469 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -34.350 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -387.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.292784 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.389 local terms energy: -156.761719 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -21.528 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -366.439035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.533563 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -112.911 Base-Backbone interact. energy: 3.837 local terms energy: -143.021983 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -13.626 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -698.108532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.108532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.280239 (E_RNA) where: Base-Base interactions energy: -477.001 where: short stacking energy: -207.136 Base-Backbone interact. energy: -1.895 local terms energy: -219.384673 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -727.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.114225 (E_RNA) where: Base-Base interactions energy: -492.976 where: short stacking energy: -220.945 Base-Backbone interact. energy: -1.357 local terms energy: -233.781279 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.929 (S_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: 354 Temperature: 1.000000 Total energy: -639.508526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.508526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.038295 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.839 local terms energy: -203.091031 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.022 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -636.779050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.924410 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -186.885 Base-Backbone interact. energy: -1.921 local terms energy: -203.419546 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -498.779176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.779176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428016 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -137.637 Base-Backbone interact. energy: -1.084 local terms energy: -185.360315 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -482.521953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818479 (E_RNA) where: Base-Base interactions energy: -316.566 where: short stacking energy: -147.786 Base-Backbone interact. energy: 1.937 local terms energy: -168.190099 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -26.141 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -443.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.073355 (E_RNA) where: Base-Base interactions energy: -278.596 where: short stacking energy: -118.607 Base-Backbone interact. energy: -1.150 local terms energy: -164.326790 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -20.493 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -391.557391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.557391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.878214 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -117.020 Base-Backbone interact. energy: 1.721 local terms energy: -156.465747 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -27.640 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: 354 Temperature: 1.300000 Total energy: -379.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.160397 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -103.820 Base-Backbone interact. energy: -2.640 local terms energy: -144.326732 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -16.073 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -370.958881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.958881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.159642 (E_RNA) where: Base-Base interactions energy: -227.117 where: short stacking energy: -106.922 Base-Backbone interact. energy: -1.527 local terms energy: -142.515354 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -24.838 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -703.393696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.393696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.492948 (E_RNA) where: Base-Base interactions energy: -478.584 where: short stacking energy: -201.423 Base-Backbone interact. energy: -0.895 local terms energy: -224.014825 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -707.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.047138 (E_RNA) where: Base-Base interactions energy: -465.733 where: short stacking energy: -212.588 Base-Backbone interact. energy: -2.198 local terms energy: -240.115704 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -70.375 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -642.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.299060 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -192.687 Base-Backbone interact. energy: 0.658 local terms energy: -197.233673 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -638.670996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.670996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.733154 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -174.250 Base-Backbone interact. energy: -1.405 local terms energy: -202.150939 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -43.225 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -510.791800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159869 (E_RNA) where: Base-Base interactions energy: -324.969 where: short stacking energy: -155.588 Base-Backbone interact. energy: -2.325 local terms energy: -183.866133 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.504 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -502.910866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.910866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.150692 (E_RNA) where: Base-Base interactions energy: -310.704 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.460 local terms energy: -191.986576 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -34.449 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -470.348263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.348263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528519 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -126.854 Base-Backbone interact. energy: -1.474 local terms energy: -190.449849 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -35.474 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: 355 Temperature: 1.250000 Total energy: -418.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.860298 (E_RNA) where: Base-Base interactions energy: -263.520 where: short stacking energy: -120.805 Base-Backbone interact. energy: 0.821 local terms energy: -156.161092 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -22.559 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -360.969203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.969203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.696199 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -105.671 Base-Backbone interact. energy: -1.753 local terms energy: -146.432720 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -15.315 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -340.185354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.968164 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -103.408 Base-Backbone interact. energy: 0.860 local terms energy: -138.332871 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -704.391569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.391569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.445963 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -215.683 Base-Backbone interact. energy: -2.763 local terms energy: -228.651923 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -694.408976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.408976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.411940 (E_RNA) where: Base-Base interactions energy: -471.469 where: short stacking energy: -204.099 Base-Backbone interact. energy: -2.579 local terms energy: -220.364137 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -656.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.282104 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -198.848 Base-Backbone interact. energy: 1.028 local terms energy: -211.158878 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -617.861053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204339 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -183.672 Base-Backbone interact. energy: -1.006 local terms energy: -190.787181 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.217 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -526.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379224 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.710 local terms energy: -185.869196 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -510.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.355603 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.039 local terms energy: -193.366333 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -43.866 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -436.669147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.669147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889644 (E_RNA) where: Base-Base interactions energy: -284.372 where: short stacking energy: -145.150 Base-Backbone interact. energy: 0.203 local terms energy: -152.720788 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -29.652 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -442.691952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.773868 (E_RNA) where: Base-Base interactions energy: -273.635 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.927 local terms energy: -168.211487 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -30.783 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -375.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152477 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.697 local terms energy: -155.419855 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.857 (S_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: 356 Temperature: 1.350000 Total energy: -330.124676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.315979 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.092 local terms energy: -137.787346 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -12.144 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: 357 Temperature: 0.900000 Total energy: -698.127964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.127964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.164187 (E_RNA) where: Base-Base interactions energy: -469.408 where: short stacking energy: -213.361 Base-Backbone interact. energy: -2.767 local terms energy: -225.989194 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -682.529802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.529802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.633250 (E_RNA) where: Base-Base interactions energy: -462.530 where: short stacking energy: -206.105 Base-Backbone interact. energy: -1.073 local terms energy: -219.030607 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -61.453 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -599.494392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748934 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -183.265 Base-Backbone interact. energy: -1.811 local terms energy: -191.148611 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -40.563 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -622.011734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.011734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257286 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -179.958 Base-Backbone interact. energy: -0.352 local terms energy: -200.098028 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -41.396 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -526.541094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700509 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.935 local terms energy: -202.397868 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -50.531 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -514.489222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.892510 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.943 local terms energy: -178.158621 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.301 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -438.214529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.662157 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -130.504 Base-Backbone interact. energy: 0.235 local terms energy: -184.493509 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -34.672 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -402.263097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.263097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.672296 (E_RNA) where: Base-Base interactions energy: -258.095 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.576 local terms energy: -144.001322 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -386.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.927961 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.596 local terms energy: -154.318533 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -356.988492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.988492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664810 (E_RNA) where: Base-Base interactions energy: -228.866 where: short stacking energy: -104.619 Base-Backbone interact. energy: 0.553 local terms energy: -130.352158 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -708.442437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.442437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.455302 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -209.086 Base-Backbone interact. energy: -1.485 local terms energy: -221.465359 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -62.090 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -684.463697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.839084 (E_RNA) where: Base-Base interactions energy: -455.406 where: short stacking energy: -221.443 Base-Backbone interact. energy: -0.578 local terms energy: -228.855485 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -61.543 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -626.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.315325 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -180.190 Base-Backbone interact. energy: -1.666 local terms energy: -189.356886 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -604.206421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476536 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -183.614 Base-Backbone interact. energy: -1.661 local terms energy: -196.848914 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -40.993 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -509.712017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.782189 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -156.542 Base-Backbone interact. energy: 0.900 local terms energy: -183.568351 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -506.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.902239 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.142 local terms energy: -204.122030 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -413.955884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.140901 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.426 local terms energy: -167.414541 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -531.068030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.068030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167646 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -167.654 Base-Backbone interact. energy: -2.850 local terms energy: -172.427086 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -381.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366799 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -109.862 Base-Backbone interact. energy: -1.212 local terms energy: -152.057456 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -24.961 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -351.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.804316 (E_RNA) where: Base-Base interactions energy: -198.491 where: short stacking energy: -90.649 Base-Backbone interact. energy: -3.768 local terms energy: -149.545476 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -6.607 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -701.782193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.782193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.923090 (E_RNA) where: Base-Base interactions energy: -484.574 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.035 local terms energy: -216.313286 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -52.305 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -704.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.056184 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.752 local terms energy: -235.290340 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -634.343644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.343644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474993 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -183.185 Base-Backbone interact. energy: -1.376 local terms energy: -202.812719 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -47.788 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: 359 Temperature: 1.050000 Total energy: -617.481741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623615 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -189.642 Base-Backbone interact. energy: -1.940 local terms energy: -195.741586 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -498.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220209 (E_RNA) where: Base-Base interactions energy: -300.212 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.893 local terms energy: -197.115612 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -481.316707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503159 (E_RNA) where: Base-Base interactions energy: -291.271 where: short stacking energy: -143.602 Base-Backbone interact. energy: -1.219 local terms energy: -189.012831 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -407.795296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.795296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.699603 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.555 local terms energy: -165.976746 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -27.047 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -483.627911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.627911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850796 (E_RNA) where: Base-Base interactions energy: -310.863 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.676 local terms energy: -172.312453 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -403.694945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.694945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.063923 (E_RNA) where: Base-Base interactions energy: -263.545 where: short stacking energy: -119.594 Base-Backbone interact. energy: 3.698 local terms energy: -144.216555 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -21.182 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -367.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.228301 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.604 local terms energy: -158.516939 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -22.029 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -712.761276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.761276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.116848 (E_RNA) where: Base-Base interactions energy: -473.555 where: short stacking energy: -224.700 Base-Backbone interact. energy: -1.011 local terms energy: -238.550768 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -62.578 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -674.944089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.944089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.987852 (E_RNA) where: Base-Base interactions energy: -466.959 where: short stacking energy: -204.883 Base-Backbone interact. energy: -0.438 local terms energy: -207.590383 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -53.154 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: 360 Temperature: 1.000000 Total energy: -622.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.943937 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -171.057 Base-Backbone interact. energy: -1.908 local terms energy: -195.927043 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -636.765673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.765673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.765736 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -187.343 Base-Backbone interact. energy: -0.962 local terms energy: -198.636982 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -522.812950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812950 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.850 local terms energy: -183.231495 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -477.334794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.515951 (E_RNA) where: Base-Base interactions energy: -300.971 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.154 local terms energy: -177.391125 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 1.181 (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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -444.389880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.573690 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -127.248 Base-Backbone interact. energy: -1.863 local terms energy: -174.759208 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -28.900 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -397.287768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520219 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.394 local terms energy: -162.150641 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -363.772487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.772487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.014344 (E_RNA) where: Base-Base interactions energy: -221.167 where: short stacking energy: -105.656 Base-Backbone interact. energy: 0.298 local terms energy: -143.145038 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -384.313206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.313206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.344223 (E_RNA) where: Base-Base interactions energy: -236.091 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.299 local terms energy: -147.953832 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -713.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.106745 (E_RNA) where: Base-Base interactions energy: -485.217 where: short stacking energy: -212.256 Base-Backbone interact. energy: -1.492 local terms energy: -227.397185 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -61.259 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -701.107026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.107026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.154131 (E_RNA) where: Base-Base interactions energy: -474.500 where: short stacking energy: -201.057 Base-Backbone interact. energy: -1.419 local terms energy: -225.235742 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -61.720 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -625.891586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.891586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.129386 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -184.503 Base-Backbone interact. energy: -1.265 local terms energy: -201.598145 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -41.300 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -573.765502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826490 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -167.230 Base-Backbone interact. energy: -1.430 local terms energy: -167.230905 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -30.465 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -517.968931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.968931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902941 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -166.553 Base-Backbone interact. energy: -3.073 local terms energy: -185.316354 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.934 (S_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: 361 Temperature: 1.150000 Total energy: -486.687724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.340144 (E_RNA) where: Base-Base interactions energy: -305.908 where: short stacking energy: -139.405 Base-Backbone interact. energy: -1.418 local terms energy: -181.013801 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 1.652 (S_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: 361 Temperature: 1.200000 Total energy: -444.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.733623 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -120.851 Base-Backbone interact. energy: 2.162 local terms energy: -166.715369 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -378.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946298 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.711 local terms energy: -161.417125 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -396.376396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.376396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.475160 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.964 local terms energy: -161.546462 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -354.061566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.061566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.757979 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -104.880 Base-Backbone interact. energy: 2.036 local terms energy: -147.038637 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -15.584 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -715.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.433140 (E_RNA) where: Base-Base interactions energy: -482.721 where: short stacking energy: -219.536 Base-Backbone interact. energy: -1.420 local terms energy: -232.291977 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -64.878 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -698.843138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.843138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.008098 (E_RNA) where: Base-Base interactions energy: -474.944 where: short stacking energy: -203.235 Base-Backbone interact. energy: -0.532 local terms energy: -223.531914 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -59.105 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -620.029560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.029560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.087751 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -181.704 Base-Backbone interact. energy: -1.204 local terms energy: -196.240265 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -44.155 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: 362 Temperature: 1.050000 Total energy: -598.119029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276459 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.286 local terms energy: -193.250176 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -523.963333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.963333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.347259 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -152.352 Base-Backbone interact. energy: -1.057 local terms energy: -192.545857 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -37.811 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -482.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.893770 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -127.321 Base-Backbone interact. energy: 1.506 local terms energy: -183.186268 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -28.635 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -383.048898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.713755 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.135 local terms energy: -165.943265 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -409.009378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.009378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664482 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -118.511 Base-Backbone interact. energy: 1.033 local terms energy: -162.934534 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -33.068 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -371.147029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481532 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.107 local terms energy: -145.806205 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -335.092391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.515690 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -81.347 Base-Backbone interact. energy: -0.901 local terms energy: -127.438901 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -719.341077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.975264 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -225.343 Base-Backbone interact. energy: -2.032 local terms energy: -222.857605 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -63.017 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -703.426495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.426495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.448040 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.923 local terms energy: -217.473849 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -658.617983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.617983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.845930 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -195.808 Base-Backbone interact. energy: -1.354 local terms energy: -209.452465 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -624.176635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.176635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644544 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -187.049 Base-Backbone interact. energy: -2.247 local terms energy: -185.698867 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -41.907 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -501.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.872182 (E_RNA) where: Base-Base interactions energy: -321.206 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.415 local terms energy: -180.251404 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -480.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977582 (E_RNA) where: Base-Base interactions energy: -312.392 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.949 local terms energy: -167.636032 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -27.887 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -379.502883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.664805 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.823 local terms energy: -160.501015 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -417.102147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.102147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932600 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -135.995 Base-Backbone interact. energy: 0.388 local terms energy: -167.005778 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -25.596 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -364.114399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.114399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.690454 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -115.845 Base-Backbone interact. energy: 3.045 local terms energy: -143.051435 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -20.835 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -346.914998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982629 (E_RNA) where: Base-Base interactions energy: -200.008 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.812 local terms energy: -146.162834 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -696.050217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.050217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.140925 (E_RNA) where: Base-Base interactions energy: -458.468 where: short stacking energy: -199.090 Base-Backbone interact. energy: -2.687 local terms energy: -234.985431 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -718.704648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.704648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.085429 (E_RNA) where: Base-Base interactions energy: -482.450 where: short stacking energy: -213.370 Base-Backbone interact. energy: -2.053 local terms energy: -234.582763 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -63.524 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -653.467858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.467858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.681397 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -179.308 Base-Backbone interact. energy: -1.320 local terms energy: -213.335453 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -623.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158646 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -173.951 Base-Backbone interact. energy: -1.346 local terms energy: -203.886548 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -521.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713235 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -165.411 Base-Backbone interact. energy: 0.507 local terms energy: -187.858024 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.222 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -470.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326294 (E_RNA) where: Base-Base interactions energy: -306.949 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.793 local terms energy: -162.583722 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -26.450 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -400.978709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.978709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.255913 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -125.758 Base-Backbone interact. energy: 0.008 local terms energy: -154.586248 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -24.062 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -389.695780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.695780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215729 (E_RNA) where: Base-Base interactions energy: -222.527 where: short stacking energy: -107.398 Base-Backbone interact. energy: -0.335 local terms energy: -167.353689 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -17.606 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -390.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717796 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.766 local terms energy: -160.169979 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -365.568603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.568603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901905 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.390 local terms energy: -128.877345 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -703.309590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.354769 (E_RNA) where: Base-Base interactions energy: -483.194 where: short stacking energy: -215.111 Base-Backbone interact. energy: -2.143 local terms energy: -218.017735 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -689.038365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.038365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223061 (E_RNA) where: Base-Base interactions energy: -465.358 where: short stacking energy: -209.332 Base-Backbone interact. energy: -0.883 local terms energy: -222.982400 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -63.218 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -638.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.783299 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -184.477 Base-Backbone interact. energy: -0.759 local terms energy: -213.521739 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -48.565 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -640.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.443920 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -187.266 Base-Backbone interact. energy: -1.799 local terms energy: -214.255036 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -523.220926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.268199 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.125 local terms energy: -182.802281 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -479.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.847746 (E_RNA) where: Base-Base interactions energy: -306.933 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.510 local terms energy: -172.404519 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -35.765 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -407.268437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.268437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.785709 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -104.280 Base-Backbone interact. energy: 1.113 local terms energy: -167.645856 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -27.143 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -393.806461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.806461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250375 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.614 local terms energy: -149.579527 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -20.105 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -374.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.229598 (E_RNA) where: Base-Base interactions energy: -236.099 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.688 local terms energy: -138.442509 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -348.957577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082523 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -98.924 Base-Backbone interact. energy: 0.621 local terms energy: -138.486757 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -687.910714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.910714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.352201 (E_RNA) where: Base-Base interactions energy: -455.316 where: short stacking energy: -196.659 Base-Backbone interact. energy: -1.678 local terms energy: -231.358408 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -686.591674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.716922 (E_RNA) where: Base-Base interactions energy: -471.379 where: short stacking energy: -206.432 Base-Backbone interact. energy: -1.450 local terms energy: -213.887845 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -54.895 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -654.195040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.195040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.383387 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -197.580 Base-Backbone interact. energy: -1.985 local terms energy: -200.659541 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -606.847076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871693 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.919 local terms energy: -202.754117 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -521.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493877 (E_RNA) where: Base-Base interactions energy: -321.436 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.178 local terms energy: -199.880214 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -473.681199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.681199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.939811 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.823 local terms energy: -178.087169 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -27.069 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: 366 Temperature: 1.200000 Total energy: -397.202484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.202484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.467637 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.426 local terms energy: -154.232759 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -19.051 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -401.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.453444 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -123.313 Base-Backbone interact. energy: 0.131 local terms energy: -150.259135 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -26.215 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -372.236642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357136 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -110.902 Base-Backbone interact. energy: -1.286 local terms energy: -148.326543 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -324.789868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.363835 (E_RNA) where: Base-Base interactions energy: -195.777 where: short stacking energy: -83.333 Base-Backbone interact. energy: 0.020 local terms energy: -129.606323 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -697.296813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.544827 (E_RNA) where: Base-Base interactions energy: -473.200 where: short stacking energy: -198.493 Base-Backbone interact. energy: -2.763 local terms energy: -221.581716 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -54.395 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -664.946021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.946021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.995432 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -189.635 Base-Backbone interact. energy: -1.726 local terms energy: -221.808389 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -674.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.565802 (E_RNA) where: Base-Base interactions energy: -472.875 where: short stacking energy: -213.203 Base-Backbone interact. energy: -0.545 local terms energy: -201.145324 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -58.210 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: 367 Temperature: 1.050000 Total energy: -621.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.608258 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -200.882 Base-Backbone interact. energy: 0.108 local terms energy: -209.408333 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -51.110 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -515.112774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.239180 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.513 local terms energy: -181.367206 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -463.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.624331 (E_RNA) where: Base-Base interactions energy: -292.710 where: short stacking energy: -117.078 Base-Backbone interact. energy: -1.032 local terms energy: -170.882093 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -407.698834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.698834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.977479 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -109.521 Base-Backbone interact. energy: -2.080 local terms energy: -148.342748 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -397.023685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720396 (E_RNA) where: Base-Base interactions energy: -235.056 where: short stacking energy: -108.606 Base-Backbone interact. energy: -1.171 local terms energy: -161.493595 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -19.959 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -364.615145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959578 (E_RNA) where: Base-Base interactions energy: -211.195 where: short stacking energy: -97.667 Base-Backbone interact. energy: -1.523 local terms energy: -152.241560 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -20.836 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -379.943531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.943531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018075 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -97.663 Base-Backbone interact. energy: -1.988 local terms energy: -145.416113 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -675.091494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.091494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.210215 (E_RNA) where: Base-Base interactions energy: -458.010 where: short stacking energy: -203.603 Base-Backbone interact. energy: -2.313 local terms energy: -214.887222 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.694 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -697.377288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.377288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900017 (E_RNA) where: Base-Base interactions energy: -473.241 where: short stacking energy: -212.202 Base-Backbone interact. energy: -0.864 local terms energy: -223.795111 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -59.969 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -693.050570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.050570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.121467 (E_RNA) where: Base-Base interactions energy: -459.763 where: short stacking energy: -198.727 Base-Backbone interact. energy: -0.871 local terms energy: -232.487454 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -55.386 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -594.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396782 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -176.734 Base-Backbone interact. energy: -0.404 local terms energy: -203.482941 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -535.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513332 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -171.042 Base-Backbone interact. energy: -1.509 local terms energy: -190.355998 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.834 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -477.302575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074135 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -144.004 Base-Backbone interact. energy: -1.785 local terms energy: -185.235913 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.713 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -422.027904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.027904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094586 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -126.006 Base-Backbone interact. energy: -1.288 local terms energy: -153.424481 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -406.072337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.154917 (E_RNA) where: Base-Base interactions energy: -246.731 where: short stacking energy: -100.171 Base-Backbone interact. energy: 0.476 local terms energy: -159.900665 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -20.686 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -385.583661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.583661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.707073 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -101.398 Base-Backbone interact. energy: -1.034 local terms energy: -143.349658 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -12.301 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -343.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544418 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -80.496 Base-Backbone interact. energy: 2.807 local terms energy: -135.932274 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -9.341 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -682.291055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.291055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.461272 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -203.769 Base-Backbone interact. energy: -1.555 local terms energy: -221.250766 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -706.924372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.924372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.964310 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -223.529 Base-Backbone interact. energy: -2.198 local terms energy: -225.693508 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -692.741908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.741908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.918960 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -209.508 Base-Backbone interact. energy: 0.400 local terms energy: -219.462771 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -594.810952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934163 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -187.413 Base-Backbone interact. energy: -0.602 local terms energy: -178.948759 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -44.565 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -536.745023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299552 (E_RNA) where: Base-Base interactions energy: -339.186 where: short stacking energy: -168.406 Base-Backbone interact. energy: -1.528 local terms energy: -196.585750 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -46.755 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -443.060974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.595276 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.951 local terms energy: -178.015481 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -38.965 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -474.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940862 (E_RNA) where: Base-Base interactions energy: -284.885 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.210 local terms energy: -189.846250 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -39.615 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -391.889360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.020312 (E_RNA) where: Base-Base interactions energy: -237.107 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.736 local terms energy: -154.178200 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -401.418661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.418661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.317188 (E_RNA) where: Base-Base interactions energy: -236.908 where: short stacking energy: -102.428 Base-Backbone interact. energy: 0.867 local terms energy: -167.276708 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 1.899 (S_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: 369 Temperature: 1.350000 Total energy: -331.914741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.914741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.188377 (E_RNA) where: Base-Base interactions energy: -197.339 where: short stacking energy: -87.351 Base-Backbone interact. energy: 0.400 local terms energy: -135.248807 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -17.092 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -709.891198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.891198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.022437 (E_RNA) where: Base-Base interactions energy: -493.923 where: short stacking energy: -217.186 Base-Backbone interact. energy: -2.013 local terms energy: -214.086869 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -677.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.876732 (E_RNA) where: Base-Base interactions energy: -454.909 where: short stacking energy: -205.237 Base-Backbone interact. energy: -1.477 local terms energy: -221.491073 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -49.918 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -684.174436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.174436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.060235 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -210.171 Base-Backbone interact. energy: 0.663 local terms energy: -205.488873 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -60.746 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -573.384800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.384800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665024 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.967 local terms energy: -185.750772 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -41.204 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -512.971437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305336 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.287 local terms energy: -193.818989 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -39.156 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -437.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.739486 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -139.824 Base-Backbone interact. energy: -1.520 local terms energy: -180.420367 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -476.948883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075893 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.276 local terms energy: -174.753760 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -38.293 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -414.431943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.431943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.598817 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -116.632 Base-Backbone interact. energy: 0.577 local terms energy: -169.416926 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -375.137955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212092 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -100.743 Base-Backbone interact. energy: -1.178 local terms energy: -156.267433 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -388.182073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.247708 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -112.554 Base-Backbone interact. energy: -1.491 local terms energy: -147.914337 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -24.749 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -710.061335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.112578 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -220.322 Base-Backbone interact. energy: -1.298 local terms energy: -227.190094 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -60.017 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -644.927990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.927990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.980443 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -183.914 Base-Backbone interact. energy: -1.613 local terms energy: -219.962993 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -54.557 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -685.752028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.752028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.842290 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -215.037 Base-Backbone interact. energy: 0.435 local terms energy: -221.887408 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -69.130 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.125635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230741 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -175.262 Base-Backbone interact. energy: -1.567 local terms energy: -192.353461 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -507.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954719 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.608 local terms energy: -173.617109 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -429.939028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.939028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.440077 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -124.884 Base-Backbone interact. energy: -1.103 local terms energy: -156.593148 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -24.124 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -452.614850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.113772 (E_RNA) where: Base-Base interactions energy: -291.117 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.111 local terms energy: -161.885032 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.087 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -404.044032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.044032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.558941 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -117.145 Base-Backbone interact. energy: 1.600 local terms energy: -140.235440 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -20.965 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -390.328400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.328400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.278233 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.856 local terms energy: -165.695325 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.950 (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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -379.515916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.515916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994893 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.359 local terms energy: -153.905367 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -24.528 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -716.430421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.430421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.453338 (E_RNA) where: Base-Base interactions energy: -478.905 where: short stacking energy: -216.744 Base-Backbone interact. energy: -0.923 local terms energy: -236.625625 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -62.528 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -649.223523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.299009 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -193.375 Base-Backbone interact. energy: -1.888 local terms energy: -214.559527 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -686.646894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.646894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.913920 (E_RNA) where: Base-Base interactions energy: -473.172 where: short stacking energy: -214.990 Base-Backbone interact. energy: -2.323 local terms energy: -211.419328 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -64.289 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -608.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699714 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -183.390 Base-Backbone interact. energy: 1.185 local terms energy: -199.055007 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -46.177 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -507.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387757 (E_RNA) where: Base-Base interactions energy: -313.841 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.709 local terms energy: -192.838074 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -40.101 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -419.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.787553 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.170 local terms energy: -178.362095 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -428.743761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.743761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.050356 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.452 local terms energy: -163.363106 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -407.639258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.720135 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.601 local terms energy: -154.808919 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -363.395038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533242 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -100.718 Base-Backbone interact. energy: 0.332 local terms energy: -141.169643 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -394.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536760 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -107.871 Base-Backbone interact. energy: 1.121 local terms energy: -156.681123 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -22.986 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -712.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.215903 (E_RNA) where: Base-Base interactions energy: -484.232 where: short stacking energy: -220.766 Base-Backbone interact. energy: -1.234 local terms energy: -227.750437 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -57.711 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -706.292994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.292994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.719223 (E_RNA) where: Base-Base interactions energy: -476.864 where: short stacking energy: -211.903 Base-Backbone interact. energy: -3.438 local terms energy: -226.417435 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -65.917 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -631.226232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.226232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.518180 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -191.358 Base-Backbone interact. energy: 3.094 local terms energy: -200.626230 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -44.305 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -574.267176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476776 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -171.506 Base-Backbone interact. energy: -2.219 local terms energy: -177.755086 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -40.803 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -515.176050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913815 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.921 local terms energy: -184.740690 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.112 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -472.365421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402490 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.611 local terms energy: -173.329603 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -418.362858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.362858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.698303 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.765 local terms energy: -173.889501 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -23.616 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -382.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.973833 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -88.303 Base-Backbone interact. energy: -1.212 local terms energy: -153.351862 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -8.682 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -383.922715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564668 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.084 local terms energy: -150.517215 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -388.601550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875989 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -113.052 Base-Backbone interact. energy: 0.435 local terms energy: -152.931362 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -19.613 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -717.584131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.584131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.794330 (E_RNA) where: Base-Base interactions energy: -483.805 where: short stacking energy: -219.417 Base-Backbone interact. energy: -0.958 local terms energy: -233.031777 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -65.559 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -714.030264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.227472 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -210.024 Base-Backbone interact. energy: -1.196 local terms energy: -233.482506 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -65.514 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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -636.896367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.896367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138111 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -183.339 Base-Backbone interact. energy: 0.522 local terms energy: -208.527019 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -624.470603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.470603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.345604 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -183.687 Base-Backbone interact. energy: -0.329 local terms energy: -187.093097 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.839 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -543.145781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415883 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.062 local terms energy: -186.338267 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.602 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -462.084998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.084998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180799 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.425 local terms energy: -161.265083 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -34.999 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -423.618534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.618534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.950953 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -135.699 Base-Backbone interact. energy: -1.033 local terms energy: -158.811334 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -29.845 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -384.980564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.980564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.181727 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -121.295 Base-Backbone interact. energy: 2.841 local terms energy: -151.807653 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -375.658273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.658273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.859056 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -108.133 Base-Backbone interact. energy: 0.278 local terms energy: -152.556878 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -22.985 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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -337.042743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.306410 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -91.472 Base-Backbone interact. energy: 8.609 local terms energy: -143.702878 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -14.999 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -724.290302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.290302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.448056 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -215.314 Base-Backbone interact. energy: -1.810 local terms energy: -238.776966 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -694.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.669333 (E_RNA) where: Base-Base interactions energy: -481.953 where: short stacking energy: -214.031 Base-Backbone interact. energy: 5.270 local terms energy: -217.986967 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -60.140 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -624.894867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.894867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.028618 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -195.886 Base-Backbone interact. energy: -2.034 local terms energy: -195.182207 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -599.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889131 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.794 local terms energy: -188.786765 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -520.567235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.567235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637744 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -167.165 Base-Backbone interact. energy: -1.418 local terms energy: -174.126836 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -37.384 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -486.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030527 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.169 local terms energy: -175.192022 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -36.665 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -470.543645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.543645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030379 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.079 local terms energy: -165.699601 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -32.211 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -438.345473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.345473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.496050 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.157 local terms energy: -142.824348 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -356.518023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.518023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.607202 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -100.886 Base-Backbone interact. energy: 0.182 local terms energy: -130.765119 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -339.993965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.993965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766625 (E_RNA) where: Base-Base interactions energy: -206.179 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.533 local terms energy: -134.054205 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -13.296 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -726.115519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.115519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.197830 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -232.121 Base-Backbone interact. energy: 1.348 local terms energy: -231.934104 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -59.341 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -695.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.239997 (E_RNA) where: Base-Base interactions energy: -467.652 where: short stacking energy: -197.265 Base-Backbone interact. energy: -1.093 local terms energy: -227.494890 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -62.855 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.016608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125054 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -176.181 Base-Backbone interact. energy: 0.434 local terms energy: -198.600715 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -43.973 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: 376 Temperature: 1.050000 Total energy: -595.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186675 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -190.425 Base-Backbone interact. energy: -1.292 local terms energy: -183.265647 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -556.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541126 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.205 local terms energy: -205.863510 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -46.216 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -495.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281008 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -140.872 Base-Backbone interact. energy: 0.423 local terms energy: -188.058208 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -36.324 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -448.149297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.149297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.326468 (E_RNA) where: Base-Base interactions energy: -283.941 where: short stacking energy: -126.798 Base-Backbone interact. energy: -1.552 local terms energy: -162.833894 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -455.508849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.527539 (E_RNA) where: Base-Base interactions energy: -286.110 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.676 local terms energy: -168.741598 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -37.243 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -363.623091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.267418 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -101.499 Base-Backbone interact. energy: 0.783 local terms energy: -148.691039 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -22.116 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -391.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251621 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -123.410 Base-Backbone interact. energy: -1.871 local terms energy: -138.816279 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -710.589059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.589059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.636134 (E_RNA) where: Base-Base interactions energy: -476.930 where: short stacking energy: -223.766 Base-Backbone interact. energy: -0.857 local terms energy: -232.848221 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -67.821 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -713.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.964831 (E_RNA) where: Base-Base interactions energy: -485.871 where: short stacking energy: -216.898 Base-Backbone interact. energy: -2.311 local terms energy: -225.783533 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -65.970 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -614.375832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474371 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -187.841 Base-Backbone interact. energy: 9.064 local terms energy: -202.424721 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -43.020 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -598.613691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704235 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -190.488 Base-Backbone interact. energy: -1.368 local terms energy: -209.063116 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -557.481756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793547 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -159.757 Base-Backbone interact. energy: -1.012 local terms energy: -180.086772 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -470.378539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.378539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.436839 (E_RNA) where: Base-Base interactions energy: -301.557 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.990 local terms energy: -167.889180 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -459.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.788204 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -133.698 Base-Backbone interact. energy: -1.034 local terms energy: -174.872986 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -462.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.073932 (E_RNA) where: Base-Base interactions energy: -284.780 where: short stacking energy: -138.479 Base-Backbone interact. energy: 0.115 local terms energy: -178.409516 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -373.597737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.326349 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -109.224 Base-Backbone interact. energy: -0.408 local terms energy: -145.023015 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -28.794 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -356.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065267 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -89.932 Base-Backbone interact. energy: 0.055 local terms energy: -142.124914 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -5.542 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -720.072757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.072757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.092740 (E_RNA) where: Base-Base interactions energy: -487.290 where: short stacking energy: -203.510 Base-Backbone interact. energy: -0.074 local terms energy: -232.729087 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -702.093893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.093893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.683571 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -211.800 Base-Backbone interact. energy: 0.750 local terms energy: -216.889110 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -60.388 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -621.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.037135 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -187.126 Base-Backbone interact. energy: 1.815 local terms energy: -206.708562 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -599.592702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.592702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817040 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.815 local terms energy: -209.824475 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -539.884808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039115 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -157.828 Base-Backbone interact. energy: 1.856 local terms energy: -175.272119 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -472.305099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955248 (E_RNA) where: Base-Base interactions energy: -287.930 where: short stacking energy: -148.895 Base-Backbone interact. energy: -1.285 local terms energy: -183.740122 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -42.493 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -461.270514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.407709 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.783 local terms energy: -165.202405 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.390 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -411.122002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.122002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.298297 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.556 local terms energy: -158.243895 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -23.705 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -372.980645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.980645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065899 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.356 local terms energy: -153.806141 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -19.730 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -351.660529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.660529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976230 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.459 local terms energy: -137.392404 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -6.708 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -729.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.071463 (E_RNA) where: Base-Base interactions energy: -485.635 where: short stacking energy: -228.402 Base-Backbone interact. energy: -1.369 local terms energy: -243.066665 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -68.309 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: 379 Temperature: 0.950000 Total energy: -713.669378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.669378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.109538 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -216.964 Base-Backbone interact. energy: -1.831 local terms energy: -214.083058 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -57.910 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -623.379652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.523080 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.892 local terms energy: -193.150670 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -575.477645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477645 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -172.096 Base-Backbone interact. energy: 1.375 local terms energy: -189.413771 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -550.782134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039013 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -165.680 Base-Backbone interact. energy: -1.432 local terms energy: -193.320139 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -41.986 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -462.299552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622805 (E_RNA) where: Base-Base interactions energy: -279.977 where: short stacking energy: -138.208 Base-Backbone interact. energy: -1.076 local terms energy: -181.570152 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -34.402 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -418.459365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.398632 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.886 local terms energy: -152.650324 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.939 (S_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: 379 Temperature: 1.250000 Total energy: -380.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561484 (E_RNA) where: Base-Base interactions energy: -233.916 where: short stacking energy: -114.041 Base-Backbone interact. energy: 0.600 local terms energy: -147.245703 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -25.355 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: 379 Temperature: 1.300000 Total energy: -377.837167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250297 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.402 local terms energy: -157.235896 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -27.499 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: 379 Temperature: 1.350000 Total energy: -340.741076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.741076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453381 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -82.681 Base-Backbone interact. energy: -1.109 local terms energy: -142.524687 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -731.555081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.555081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.658828 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -223.890 Base-Backbone interact. energy: -0.538 local terms energy: -237.780267 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -702.524112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.524112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.156076 (E_RNA) where: Base-Base interactions energy: -479.440 where: short stacking energy: -214.787 Base-Backbone interact. energy: -1.041 local terms energy: -222.675206 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -59.106 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -632.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.196578 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.807 local terms energy: -214.698471 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -43.436 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -563.150008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321480 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -172.842 Base-Backbone interact. energy: 1.886 local terms energy: -193.174001 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -38.326 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -533.526385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.526385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798902 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.620 local terms energy: -177.829269 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -503.361895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766784 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -161.616 Base-Backbone interact. energy: -1.031 local terms energy: -198.726746 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.218 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -420.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.863100 (E_RNA) where: Base-Base interactions energy: -253.687 where: short stacking energy: -130.425 Base-Backbone interact. energy: -2.425 local terms energy: -164.750862 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -22.710 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -391.843279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.017347 (E_RNA) where: Base-Base interactions energy: -232.617 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.006 local terms energy: -159.394116 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 1.174 (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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -331.411167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.711723 (E_RNA) where: Base-Base interactions energy: -191.456 where: short stacking energy: -92.303 Base-Backbone interact. energy: 4.593 local terms energy: -144.848400 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -13.896 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: 380 Temperature: 1.350000 Total energy: -350.670195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.670195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571896 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.625 local terms energy: -147.392833 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -709.082929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.188167 (E_RNA) where: Base-Base interactions energy: -480.787 where: short stacking energy: -222.352 Base-Backbone interact. energy: 0.953 local terms energy: -229.354220 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -666.408028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.408028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.467017 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -198.200 Base-Backbone interact. energy: 0.110 local terms energy: -220.741024 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -691.578835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.578835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.680092 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -204.965 Base-Backbone interact. energy: -2.396 local terms energy: -221.116206 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -557.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504415 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.930 local terms energy: -194.194911 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -45.899 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -531.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.931485 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -154.017 Base-Backbone interact. energy: 0.458 local terms energy: -182.122039 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -32.954 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -465.789542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.789542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.285438 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.721 local terms energy: -179.405478 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -37.405 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -427.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.357458 (E_RNA) where: Base-Base interactions energy: -275.655 where: short stacking energy: -135.488 Base-Backbone interact. energy: 1.624 local terms energy: -154.326077 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -28.367 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -393.588411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.588411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624621 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -122.358 Base-Backbone interact. energy: -1.114 local terms energy: -140.388322 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.231 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -367.132217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.132217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.188628 (E_RNA) where: Base-Base interactions energy: -213.565 where: short stacking energy: -103.828 Base-Backbone interact. energy: 1.503 local terms energy: -155.126147 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -357.844585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.844585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.448906 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.559 local terms energy: -151.924872 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -16.963 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -714.682820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.682820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.710834 (E_RNA) where: Base-Base interactions energy: -492.749 where: short stacking energy: -215.946 Base-Backbone interact. energy: -0.410 local terms energy: -221.551824 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -641.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.034802 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.855 local terms energy: -198.429466 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -676.833648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.833648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.136940 (E_RNA) where: Base-Base interactions energy: -450.743 where: short stacking energy: -194.813 Base-Backbone interact. energy: -0.846 local terms energy: -225.548260 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -61.847 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -560.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913380 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -171.121 Base-Backbone interact. energy: -2.111 local terms energy: -197.932112 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -43.684 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -553.991108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991108 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -152.616 Base-Backbone interact. energy: -1.658 local terms energy: -183.380051 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -443.911081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.517687 (E_RNA) where: Base-Base interactions energy: -288.702 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.645 local terms energy: -155.171094 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.337 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -408.279233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.279233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.781960 (E_RNA) where: Base-Base interactions energy: -241.357 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.426 local terms energy: -167.851658 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -411.155763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.155763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.300184 (E_RNA) where: Base-Base interactions energy: -242.769 where: short stacking energy: -98.882 Base-Backbone interact. energy: 1.154 local terms energy: -169.685613 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -361.288383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692000 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -102.442 Base-Backbone interact. energy: 2.747 local terms energy: -155.502169 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -20.160 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -367.786379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.786379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.929107 (E_RNA) where: Base-Base interactions energy: -214.730 where: short stacking energy: -89.322 Base-Backbone interact. energy: -1.387 local terms energy: -151.812010 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -716.916877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.916877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.970533 (E_RNA) where: Base-Base interactions energy: -489.941 where: short stacking energy: -212.724 Base-Backbone interact. energy: -0.883 local terms energy: -226.146047 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -700.941631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.941631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.433084 (E_RNA) where: Base-Base interactions energy: -474.442 where: short stacking energy: -214.416 Base-Backbone interact. energy: -0.929 local terms energy: -226.062061 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -64.046 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -633.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.803622 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -178.145 Base-Backbone interact. energy: -2.304 local terms energy: -204.333244 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -43.562 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -556.555635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623295 (E_RNA) where: Base-Base interactions energy: -357.125 where: short stacking energy: -186.629 Base-Backbone interact. energy: -2.027 local terms energy: -197.470971 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -51.955 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -555.970271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041818 (E_RNA) where: Base-Base interactions energy: -365.684 where: short stacking energy: -168.139 Base-Backbone interact. energy: -2.190 local terms energy: -188.167460 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -462.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991651 (E_RNA) where: Base-Base interactions energy: -288.574 where: short stacking energy: -153.489 Base-Backbone interact. energy: 0.178 local terms energy: -174.596418 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.693 (S_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: 383 Temperature: 1.200000 Total energy: -435.935652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.935652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354159 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.929 local terms energy: -170.451963 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -30.535 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -402.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.446922 (E_RNA) where: Base-Base interactions energy: -243.915 where: short stacking energy: -122.651 Base-Backbone interact. energy: 1.347 local terms energy: -160.879022 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -26.471 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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -351.169975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276775 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.759 local terms energy: -143.450693 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -10.280 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -363.370494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488721 (E_RNA) where: Base-Base interactions energy: -222.827 where: short stacking energy: -111.775 Base-Backbone interact. energy: 0.359 local terms energy: -141.020269 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -18.416 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: 384 Temperature: 0.900000 Total energy: -711.558374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.558374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.050617 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -216.178 Base-Backbone interact. energy: -2.035 local terms energy: -236.159614 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -61.217 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -712.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.906980 (E_RNA) where: Base-Base interactions energy: -482.362 where: short stacking energy: -221.017 Base-Backbone interact. energy: -0.218 local terms energy: -230.327141 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -64.202 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -641.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.285049 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.590 local terms energy: -221.830945 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -556.721785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771940 (E_RNA) where: Base-Base interactions energy: -345.434 where: short stacking energy: -190.836 Base-Backbone interact. energy: -0.137 local terms energy: -211.201083 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -52.426 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: 384 Temperature: 1.100000 Total energy: -569.771654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117285 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -157.623 Base-Backbone interact. energy: -1.296 local terms energy: -193.970550 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -40.749 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -427.351250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.183680 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.324 local terms energy: -171.849405 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -418.327485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.447018 (E_RNA) where: Base-Base interactions energy: -248.017 where: short stacking energy: -118.482 Base-Backbone interact. energy: 1.020 local terms energy: -171.450257 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -385.893677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987094 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -105.148 Base-Backbone interact. energy: -1.109 local terms energy: -160.318391 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -18.207 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: 384 Temperature: 1.300000 Total energy: -388.907950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.907950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930709 (E_RNA) where: Base-Base interactions energy: -239.290 where: short stacking energy: -115.175 Base-Backbone interact. energy: 0.186 local terms energy: -149.826117 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -388.896553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316316 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -109.122 Base-Backbone interact. energy: 0.620 local terms energy: -127.840003 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -15.785 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: 385 Temperature: 0.900000 Total energy: -714.068343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.068343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.250669 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -222.811 Base-Backbone interact. energy: -0.545 local terms energy: -218.861762 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -701.479274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.479274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.906636 (E_RNA) where: Base-Base interactions energy: -476.500 where: short stacking energy: -220.144 Base-Backbone interact. energy: -2.487 local terms energy: -222.919617 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -62.361 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -621.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729330 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -172.739 Base-Backbone interact. energy: -1.491 local terms energy: -210.033276 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -44.301 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: 385 Temperature: 1.050000 Total energy: -583.235913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505299 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.409 local terms energy: -194.619325 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -35.580 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -541.100482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197413 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -184.294 Base-Backbone interact. energy: -0.260 local terms energy: -191.028251 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -58.641 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -430.628286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646965 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -120.797 Base-Backbone interact. energy: 2.622 local terms energy: -179.976541 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -28.826 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -440.577680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826207 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -124.017 Base-Backbone interact. energy: -1.063 local terms energy: -181.865901 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -358.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.520140 (E_RNA) where: Base-Base interactions energy: -218.391 where: short stacking energy: -89.646 Base-Backbone interact. energy: -2.182 local terms energy: -137.947780 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -7.573 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -377.355433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452930 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -97.682 Base-Backbone interact. energy: -1.587 local terms energy: -163.386564 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -20.173 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: 385 Temperature: 1.350000 Total energy: -360.868011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.868011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007528 (E_RNA) where: Base-Base interactions energy: -214.690 where: short stacking energy: -99.779 Base-Backbone interact. energy: 1.271 local terms energy: -147.588367 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -715.521145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.653715 (E_RNA) where: Base-Base interactions energy: -488.143 where: short stacking energy: -222.562 Base-Backbone interact. energy: -2.188 local terms energy: -225.322925 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -706.627407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.627407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.653952 (E_RNA) where: Base-Base interactions energy: -481.179 where: short stacking energy: -210.607 Base-Backbone interact. energy: -1.554 local terms energy: -223.920784 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -60.705 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -628.650768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730258 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -184.833 Base-Backbone interact. energy: -1.668 local terms energy: -209.761216 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -576.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068717 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -160.210 Base-Backbone interact. energy: -1.004 local terms energy: -186.960821 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -539.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424164 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.262 local terms energy: -192.543269 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -38.457 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -403.721201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.721201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021418 (E_RNA) where: Base-Base interactions energy: -235.613 where: short stacking energy: -115.386 Base-Backbone interact. energy: 1.075 local terms energy: -169.483122 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -25.438 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -404.092650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.092650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.112330 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -120.184 Base-Backbone interact. energy: -1.204 local terms energy: -158.922355 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -357.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.552337 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.997 local terms energy: -144.129475 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -12.922 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -396.218000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.513793 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.491 local terms energy: -170.279118 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -22.049 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -368.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526167 (E_RNA) where: Base-Base interactions energy: -222.720 where: short stacking energy: -119.895 Base-Backbone interact. energy: -0.975 local terms energy: -151.830455 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -691.382261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.474413 (E_RNA) where: Base-Base interactions energy: -475.592 where: short stacking energy: -206.291 Base-Backbone interact. energy: -1.063 local terms energy: -214.819346 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -716.229903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.229903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.526618 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -216.361 Base-Backbone interact. energy: -1.002 local terms energy: -226.755134 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -626.934187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.934187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.980236 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -188.404 Base-Backbone interact. energy: -1.118 local terms energy: -199.764296 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.778238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085653 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -182.060 Base-Backbone interact. energy: -0.057 local terms energy: -180.746103 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.524 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -533.096603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762961 (E_RNA) where: Base-Base interactions energy: -345.400 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.468 local terms energy: -187.895200 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.666 (S_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: 387 Temperature: 1.150000 Total energy: -455.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.803112 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -145.575 Base-Backbone interact. energy: 0.178 local terms energy: -176.136030 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -36.337 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -408.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.253287 (E_RNA) where: Base-Base interactions energy: -244.450 where: short stacking energy: -117.605 Base-Backbone interact. energy: 0.647 local terms energy: -165.450276 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -19.831 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -386.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245490 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.203 local terms energy: -149.950749 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -386.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365948 (E_RNA) where: Base-Base interactions energy: -233.885 where: short stacking energy: -122.169 Base-Backbone interact. energy: -1.022 local terms energy: -152.458478 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.380 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -359.542693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.889068 (E_RNA) where: Base-Base interactions energy: -222.995 where: short stacking energy: -99.910 Base-Backbone interact. energy: 1.993 local terms energy: -138.887488 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -19.323 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -742.495396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.495396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.838041 (E_RNA) where: Base-Base interactions energy: -495.439 where: short stacking energy: -227.358 Base-Backbone interact. energy: 0.759 local terms energy: -248.158153 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -72.160 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -680.444601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.496426 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -203.786 Base-Backbone interact. energy: -0.590 local terms energy: -222.169885 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -58.133 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: 388 Temperature: 1.000000 Total energy: -593.534038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853992 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -180.881 Base-Backbone interact. energy: -1.958 local terms energy: -188.300046 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -580.370083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440216 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -160.437 Base-Backbone interact. energy: 1.152 local terms energy: -187.335980 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -510.711880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837463 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -165.493 Base-Backbone interact. energy: 0.538 local terms energy: -196.390981 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -436.909478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.976951 (E_RNA) where: Base-Base interactions energy: -272.362 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.723 local terms energy: -163.892363 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -31.841 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: 388 Temperature: 1.200000 Total energy: -393.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983452 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -132.085 Base-Backbone interact. energy: -0.746 local terms energy: -141.823564 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -26.569 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -394.416744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.416744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576022 (E_RNA) where: Base-Base interactions energy: -252.695 where: short stacking energy: -93.730 Base-Backbone interact. energy: -1.153 local terms energy: -140.727338 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -5.488 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -366.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777887 (E_RNA) where: Base-Base interactions energy: -240.747 where: short stacking energy: -84.068 Base-Backbone interact. energy: 2.704 local terms energy: -129.735182 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -356.582818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.839021 (E_RNA) where: Base-Base interactions energy: -210.345 where: short stacking energy: -95.755 Base-Backbone interact. energy: -1.113 local terms energy: -145.380857 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -729.571018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.571018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.988606 (E_RNA) where: Base-Base interactions energy: -500.179 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.740 local terms energy: -229.069878 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -703.601049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.601049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.601049 (E_RNA) where: Base-Base interactions energy: -479.435 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.982 local terms energy: -223.183495 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -638.987604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.987604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.064374 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -196.085 Base-Backbone interact. energy: 1.400 local terms energy: -210.432168 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -52.366 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: 389 Temperature: 1.050000 Total energy: -563.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189909 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.389 local terms energy: -177.437355 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 1.290 (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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -519.014047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.014047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173941 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -164.686 Base-Backbone interact. energy: 0.093 local terms energy: -190.596665 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -434.061767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.061767 (E_RNA) where: Base-Base interactions energy: -272.676 where: short stacking energy: -125.763 Base-Backbone interact. energy: -1.501 local terms energy: -159.884810 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: -0.000 (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: 389 Temperature: 1.200000 Total energy: -439.016223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.016223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.365015 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -127.723 Base-Backbone interact. energy: -1.139 local terms energy: -175.774211 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -405.508693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.085417 (E_RNA) where: Base-Base interactions energy: -238.231 where: short stacking energy: -100.738 Base-Backbone interact. energy: 0.664 local terms energy: -168.518654 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -20.514 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -361.373241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.373241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.778655 (E_RNA) where: Base-Base interactions energy: -226.495 where: short stacking energy: -95.339 Base-Backbone interact. energy: -1.327 local terms energy: -133.956612 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -11.789 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -394.235509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257929 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.581 local terms energy: -171.635669 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -719.298201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.298201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.418757 (E_RNA) where: Base-Base interactions energy: -491.790 where: short stacking energy: -223.296 Base-Backbone interact. energy: 2.052 local terms energy: -229.680408 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -65.423 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -688.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.108910 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -212.722 Base-Backbone interact. energy: -1.678 local terms energy: -224.612018 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -54.346 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -645.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.706672 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -195.449 Base-Backbone interact. energy: -0.967 local terms energy: -201.010973 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -56.201 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: 390 Temperature: 1.050000 Total energy: -584.522733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926405 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -153.041 Base-Backbone interact. energy: 0.855 local terms energy: -179.001850 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -514.133151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.334730 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -161.444 Base-Backbone interact. energy: -1.120 local terms energy: -191.189728 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -41.559 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -436.821664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.821664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.465800 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -137.929 Base-Backbone interact. energy: -1.320 local terms energy: -172.777543 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -28.027 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -395.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313269 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -125.413 Base-Backbone interact. energy: 0.226 local terms energy: -164.414478 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -423.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.696167 (E_RNA) where: Base-Base interactions energy: -273.463 where: short stacking energy: -128.455 Base-Backbone interact. energy: -1.096 local terms energy: -149.136831 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -26.270 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -361.945337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.566479 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -108.715 Base-Backbone interact. energy: -1.316 local terms energy: -149.239137 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -28.040 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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -343.537716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.653574 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -113.428 Base-Backbone interact. energy: 0.958 local terms energy: -133.274505 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -14.553 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: 391 Temperature: 0.900000 Total energy: -742.512071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.512071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.841784 (E_RNA) where: Base-Base interactions energy: -507.489 where: short stacking energy: -230.068 Base-Backbone interact. energy: -1.603 local terms energy: -233.750370 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -66.121 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -683.700843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.700843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.805413 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -215.048 Base-Backbone interact. energy: -0.848 local terms energy: -219.491146 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -659.497229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.497229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.660278 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -202.107 Base-Backbone interact. energy: -0.932 local terms energy: -216.388433 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -604.789696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325182 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -156.747 Base-Backbone interact. energy: 0.087 local terms energy: -189.665844 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -27.269 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -504.922523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201538 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.424 local terms energy: -172.414465 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -419.870154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.870154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.105258 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -126.872 Base-Backbone interact. energy: 1.717 local terms energy: -158.476408 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -26.882 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -430.872416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.206059 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -130.939 Base-Backbone interact. energy: 0.048 local terms energy: -169.560683 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -29.089 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: 391 Temperature: 1.250000 Total energy: -451.627268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.627268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905897 (E_RNA) where: Base-Base interactions energy: -277.277 where: short stacking energy: -114.955 Base-Backbone interact. energy: 0.917 local terms energy: -175.546806 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -27.404 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -385.367126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.367126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.696107 (E_RNA) where: Base-Base interactions energy: -216.614 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.045 local terms energy: -169.037104 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -347.404795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.599341 (E_RNA) where: Base-Base interactions energy: -212.513 where: short stacking energy: -94.673 Base-Backbone interact. energy: 0.173 local terms energy: -135.259354 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -8.171 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -725.513779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.513779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937329 (E_RNA) where: Base-Base interactions energy: -496.716 where: short stacking energy: -218.785 Base-Backbone interact. energy: -0.717 local terms energy: -228.503984 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -64.790 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -681.217226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.217226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.278508 (E_RNA) where: Base-Base interactions energy: -453.181 where: short stacking energy: -205.802 Base-Backbone interact. energy: -1.547 local terms energy: -226.551088 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -58.991 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: 392 Temperature: 1.000000 Total energy: -630.765066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.765066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.948630 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -201.070 Base-Backbone interact. energy: -1.378 local terms energy: -204.734929 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -617.515648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.515648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665315 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -195.801 Base-Backbone interact. energy: 0.997 local terms energy: -195.027765 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -498.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.973786 (E_RNA) where: Base-Base interactions energy: -313.570 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.828 local terms energy: -184.575415 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.600 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -425.149412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.149412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.313609 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.445 local terms energy: -172.246575 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.064 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -436.984046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.270346 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.569 local terms energy: -177.126838 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -29.636 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -430.064713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.075810 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.305 local terms energy: -165.138724 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -28.400 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -372.800980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.899423 (E_RNA) where: Base-Base interactions energy: -229.745 where: short stacking energy: -106.624 Base-Backbone interact. energy: -2.138 local terms energy: -141.016261 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -331.597077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.597077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036974 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.616 local terms energy: -128.886354 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -719.527873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.616113 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -215.614 Base-Backbone interact. energy: 0.653 local terms energy: -228.906607 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -681.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.448913 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -208.954 Base-Backbone interact. energy: 2.962 local terms energy: -217.650247 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -634.900641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.900641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.274821 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -204.512 Base-Backbone interact. energy: 1.256 local terms energy: -220.181459 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -51.634 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -603.712562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751831 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -177.052 Base-Backbone interact. energy: 0.451 local terms energy: -192.141343 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -496.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.667571 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.313 local terms energy: -177.107156 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -36.669 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -457.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.004740 (E_RNA) where: Base-Base interactions energy: -276.437 where: short stacking energy: -150.322 Base-Backbone interact. energy: 0.211 local terms energy: -181.778348 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -418.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770420 (E_RNA) where: Base-Base interactions energy: -250.155 where: short stacking energy: -97.675 Base-Backbone interact. energy: 4.348 local terms energy: -172.962903 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -21.770 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -416.958567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.958567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.110141 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.340 local terms energy: -159.624407 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -359.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.785486 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.425 local terms energy: -135.176553 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -335.727909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.727909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.319387 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -94.168 Base-Backbone interact. energy: 3.505 local terms energy: -137.035319 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -9.202 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -708.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.171830 (E_RNA) where: Base-Base interactions energy: -481.238 where: short stacking energy: -201.436 Base-Backbone interact. energy: -1.210 local terms energy: -225.723582 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -58.759 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -700.268366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444161 (E_RNA) where: Base-Base interactions energy: -465.069 where: short stacking energy: -204.089 Base-Backbone interact. energy: -0.882 local terms energy: -234.492668 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -609.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099771 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -170.315 Base-Backbone interact. energy: 2.937 local terms energy: -195.597574 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -42.112 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -605.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601886 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -170.682 Base-Backbone interact. energy: -1.119 local terms energy: -202.082914 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -502.069887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.368676 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.319 local terms energy: -202.115079 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -466.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.426099 (E_RNA) where: Base-Base interactions energy: -274.979 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.641 local terms energy: -190.805953 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -32.840 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -454.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.921134 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.171 local terms energy: -147.218023 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -362.086022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.637645 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.627 local terms energy: -150.326518 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -337.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.828665 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -97.016 Base-Backbone interact. energy: 1.290 local terms energy: -129.921692 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -14.586 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -375.076602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.174480 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.762 local terms energy: -143.493151 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -696.032378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.032378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.174004 (E_RNA) where: Base-Base interactions energy: -475.422 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.965 local terms energy: -219.787338 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -699.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.201790 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -209.516 Base-Backbone interact. energy: -1.011 local terms energy: -213.865190 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -65.081 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -606.351370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381308 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -185.086 Base-Backbone interact. energy: -1.329 local terms energy: -193.916919 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.343 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: 395 Temperature: 1.050000 Total energy: -600.169252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287373 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.344 local terms energy: -185.397294 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -498.491136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.491136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186242 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.248 local terms energy: -179.682630 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -44.459 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -444.110270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.110270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596359 (E_RNA) where: Base-Base interactions energy: -278.106 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.342 local terms energy: -166.147708 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -450.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350899 (E_RNA) where: Base-Base interactions energy: -283.474 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.498 local terms energy: -167.378867 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -390.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543088 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.307 local terms energy: -147.474425 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -361.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.616382 (E_RNA) where: Base-Base interactions energy: -227.274 where: short stacking energy: -96.834 Base-Backbone interact. energy: 0.926 local terms energy: -135.269113 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -5.958 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -337.662873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.473539 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.395 local terms energy: -133.453333 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -737.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.876052 (E_RNA) where: Base-Base interactions energy: -501.576 where: short stacking energy: -224.009 Base-Backbone interact. energy: 1.399 local terms energy: -237.698633 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -68.333 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -684.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.907117 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -202.195 Base-Backbone interact. energy: -0.849 local terms energy: -231.630788 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -636.185843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.185843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.185967 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -198.958 Base-Backbone interact. energy: 2.320 local terms energy: -211.170449 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.825088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976151 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -160.629 Base-Backbone interact. energy: -1.256 local terms energy: -185.239321 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -38.558 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -497.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832521 (E_RNA) where: Base-Base interactions energy: -321.913 where: short stacking energy: -147.849 Base-Backbone interact. energy: -1.138 local terms energy: -174.781196 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -28.791 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -460.542459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290276 (E_RNA) where: Base-Base interactions energy: -281.401 where: short stacking energy: -131.208 Base-Backbone interact. energy: -1.289 local terms energy: -178.600942 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -463.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.298366 (E_RNA) where: Base-Base interactions energy: -278.882 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.822 local terms energy: -183.594426 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -34.418 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -400.191155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.442430 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -124.184 Base-Backbone interact. energy: 0.838 local terms energy: -169.247179 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -385.966900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.966900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.604997 (E_RNA) where: Base-Base interactions energy: -229.216 where: short stacking energy: -102.175 Base-Backbone interact. energy: 0.749 local terms energy: -158.137155 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -28.428 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -345.382203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.382203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.101220 (E_RNA) where: Base-Base interactions energy: -219.620 where: short stacking energy: -101.213 Base-Backbone interact. energy: 2.134 local terms energy: -128.615231 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -724.832549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.832549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.116293 (E_RNA) where: Base-Base interactions energy: -489.734 where: short stacking energy: -218.840 Base-Backbone interact. energy: -1.274 local terms energy: -234.108046 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -66.521 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -676.349671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.349671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570531 (E_RNA) where: Base-Base interactions energy: -460.775 where: short stacking energy: -203.914 Base-Backbone interact. energy: -2.073 local terms energy: -213.722842 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -630.523203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.523203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.585565 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -170.872 Base-Backbone interact. energy: -2.022 local terms energy: -198.449805 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.722 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -598.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939392 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -179.389 Base-Backbone interact. energy: -2.078 local terms energy: -197.831462 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -46.655 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: 397 Temperature: 1.100000 Total energy: -535.905487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.966876 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.281 local terms energy: -191.483030 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -43.122 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -496.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222450 (E_RNA) where: Base-Base interactions energy: -306.658 where: short stacking energy: -151.317 Base-Backbone interact. energy: 0.268 local terms energy: -190.831818 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -39.864 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -443.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.979202 (E_RNA) where: Base-Base interactions energy: -297.074 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.185 local terms energy: -146.720647 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -31.163 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -399.278884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.727696 (E_RNA) where: Base-Base interactions energy: -243.285 where: short stacking energy: -120.582 Base-Backbone interact. energy: 3.047 local terms energy: -159.489971 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -26.380 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -372.691549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774421 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.545 local terms energy: -155.236013 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -22.265 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -360.837706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.837706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891401 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -105.553 Base-Backbone interact. energy: 0.164 local terms energy: -133.493125 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -24.074 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -725.334096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.393315 (E_RNA) where: Base-Base interactions energy: -488.688 where: short stacking energy: -215.770 Base-Backbone interact. energy: -1.646 local terms energy: -235.059701 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -70.860 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -674.713295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.713295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.784794 (E_RNA) where: Base-Base interactions energy: -461.822 where: short stacking energy: -193.693 Base-Backbone interact. energy: -0.255 local terms energy: -212.707666 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -54.434 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -610.389160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546020 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -181.072 Base-Backbone interact. energy: -1.738 local terms energy: -206.161828 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -610.686312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719365 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.630 local terms energy: -206.692842 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -46.520 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -523.989430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218017 (E_RNA) where: Base-Base interactions energy: -326.683 where: short stacking energy: -156.284 Base-Backbone interact. energy: -1.020 local terms energy: -196.514461 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -41.846 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -491.480886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.480886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634502 (E_RNA) where: Base-Base interactions energy: -318.382 where: short stacking energy: -156.279 Base-Backbone interact. energy: 0.966 local terms energy: -174.218170 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -39.995 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -409.973825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.372777 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -121.490 Base-Backbone interact. energy: -1.512 local terms energy: -151.717155 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -27.855 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -419.695439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.695439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.804772 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -122.967 Base-Backbone interact. energy: 1.614 local terms energy: -157.974626 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -20.053 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -351.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.543115 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -96.060 Base-Backbone interact. energy: 0.029 local terms energy: -143.984250 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -11.920 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: 398 Temperature: 1.350000 Total energy: -328.704074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841328 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -90.318 Base-Backbone interact. energy: -1.704 local terms energy: -132.541115 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -7.693 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -723.671742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.671742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.866127 (E_RNA) where: Base-Base interactions energy: -483.493 where: short stacking energy: -217.542 Base-Backbone interact. energy: -0.622 local terms energy: -239.751093 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -66.972 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -677.126774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.126774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.523828 (E_RNA) where: Base-Base interactions energy: -468.313 where: short stacking energy: -212.616 Base-Backbone interact. energy: 4.468 local terms energy: -213.679033 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -58.255 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -637.296728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.296728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.740760 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -190.320 Base-Backbone interact. energy: -0.829 local terms energy: -218.783658 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -53.624 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -540.350627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438611 (E_RNA) where: Base-Base interactions energy: -330.568 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.096 local terms energy: -209.774631 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -584.432857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468593 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -185.466 Base-Backbone interact. energy: -0.671 local terms energy: -193.758724 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -493.944525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.082107 (E_RNA) where: Base-Base interactions energy: -323.137 where: short stacking energy: -142.936 Base-Backbone interact. energy: 2.252 local terms energy: -173.197282 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -475.137066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180122 (E_RNA) where: Base-Base interactions energy: -305.231 where: short stacking energy: -145.244 Base-Backbone interact. energy: -1.064 local terms energy: -168.884751 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -40.367 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -404.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656996 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.382 local terms energy: -159.281954 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -19.395 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: 399 Temperature: 1.300000 Total energy: -413.999437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.999437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.261541 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.248 local terms energy: -155.864000 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -31.619 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -341.592866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.592866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.793937 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -102.964 Base-Backbone interact. energy: -1.331 local terms energy: -132.383524 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -12.296 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: 400 Temperature: 0.900000 Total energy: -718.695279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.695279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.971208 (E_RNA) where: Base-Base interactions energy: -491.048 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.931 local terms energy: -226.992372 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -676.664018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.664018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.820795 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -215.656 Base-Backbone interact. energy: -1.024 local terms energy: -225.672506 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -56.962 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: 400 Temperature: 1.000000 Total energy: -607.968264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158220 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -184.339 Base-Backbone interact. energy: 1.022 local terms energy: -205.034767 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -49.624 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -512.824527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.824527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034995 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -170.275 Base-Backbone interact. energy: 0.585 local terms energy: -182.981718 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -49.203 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: 400 Temperature: 1.100000 Total energy: -598.047027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402164 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -185.152 Base-Backbone interact. energy: -2.042 local terms energy: -206.178866 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -48.015 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -483.273088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.273088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.435800 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.002 local terms energy: -189.729211 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -33.345 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: 400 Temperature: 1.200000 Total energy: -494.231115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.231115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.519873 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -135.282 Base-Backbone interact. energy: -1.821 local terms energy: -163.662351 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.486 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -392.361480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.361480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.439472 (E_RNA) where: Base-Base interactions energy: -234.766 where: short stacking energy: -109.016 Base-Backbone interact. energy: 0.151 local terms energy: -157.824499 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -385.568934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622651 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -110.005 Base-Backbone interact. energy: 1.489 local terms energy: -152.133046 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -371.005497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949777 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -113.246 Base-Backbone interact. energy: 0.822 local terms energy: -148.828433 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -721.060703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.060703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.229238 (E_RNA) where: Base-Base interactions energy: -481.619 where: short stacking energy: -209.810 Base-Backbone interact. energy: -0.888 local terms energy: -238.722698 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -65.077 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -665.125303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.938199 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -193.024 Base-Backbone interact. energy: -2.469 local terms energy: -215.811875 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -645.413830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.413830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.655280 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.695 local terms energy: -209.983851 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -593.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878741 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -181.780 Base-Backbone interact. energy: 1.756 local terms energy: -192.205733 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -508.061804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.467561 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.512 local terms energy: -198.406032 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -41.627 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -505.453719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575750 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.175 local terms energy: -182.890556 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -39.880 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -435.484555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.484555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.596345 (E_RNA) where: Base-Base interactions energy: -278.234 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.009 local terms energy: -157.353922 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -21.374 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -419.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.938456 (E_RNA) where: Base-Base interactions energy: -258.042 where: short stacking energy: -121.436 Base-Backbone interact. energy: -1.073 local terms energy: -160.824010 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -30.851 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -375.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211060 (E_RNA) where: Base-Base interactions energy: -228.414 where: short stacking energy: -106.178 Base-Backbone interact. energy: 0.056 local terms energy: -147.852812 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -17.771 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -349.251668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.495035 (E_RNA) where: Base-Base interactions energy: -196.888 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.585 local terms energy: -152.022114 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -12.709 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -727.229457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.229457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.557649 (E_RNA) where: Base-Base interactions energy: -489.745 where: short stacking energy: -218.842 Base-Backbone interact. energy: -2.745 local terms energy: -235.067516 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -66.232 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -684.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.525407 (E_RNA) where: Base-Base interactions energy: -468.106 where: short stacking energy: -206.258 Base-Backbone interact. energy: -1.439 local terms energy: -215.980227 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -55.683 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -649.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.170968 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -186.947 Base-Backbone interact. energy: -2.122 local terms energy: -208.198431 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.050000 Total energy: -596.001346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001346 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -189.264 Base-Backbone interact. energy: -0.135 local terms energy: -176.595858 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -519.770841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.822699 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.103 local terms energy: -184.895977 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.068 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -498.239873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568167 (E_RNA) where: Base-Base interactions energy: -300.935 where: short stacking energy: -149.836 Base-Backbone interact. energy: 1.525 local terms energy: -199.157943 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -40.165 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -407.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.816725 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -146.181 Base-Backbone interact. energy: 3.229 local terms energy: -157.792276 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -420.635621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.635621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.941315 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.680 local terms energy: -156.704322 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -381.429868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.429868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.429868 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.035 local terms energy: -151.672049 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -345.837353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.837353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178243 (E_RNA) where: Base-Base interactions energy: -207.572 where: short stacking energy: -97.294 Base-Backbone interact. energy: -1.046 local terms energy: -137.559897 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -732.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.380773 (E_RNA) where: Base-Base interactions energy: -492.186 where: short stacking energy: -229.404 Base-Backbone interact. energy: -1.000 local terms energy: -239.194686 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -70.076 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: 403 Temperature: 0.950000 Total energy: -660.170397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.170397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.270774 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.921 local terms energy: -214.989653 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -670.709495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.709495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.867267 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -205.552 Base-Backbone interact. energy: -0.252 local terms energy: -210.878798 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -59.742 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: 403 Temperature: 1.050000 Total energy: -613.061475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182042 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -177.024 Base-Backbone interact. energy: -0.373 local terms energy: -193.858313 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -509.293372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.293372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.364465 (E_RNA) where: Base-Base interactions energy: -329.999 where: short stacking energy: -153.896 Base-Backbone interact. energy: 0.413 local terms energy: -179.778568 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.197 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -508.124762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.124762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914551 (E_RNA) where: Base-Base interactions energy: -321.235 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.644 local terms energy: -187.036099 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.790 (S_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: 403 Temperature: 1.200000 Total energy: -396.649829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.376209 (E_RNA) where: Base-Base interactions energy: -237.059 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.386 local terms energy: -159.930921 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -25.376 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -394.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.145798 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -109.854 Base-Backbone interact. energy: -1.533 local terms energy: -160.545311 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -377.548618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.807749 (E_RNA) where: Base-Base interactions energy: -221.264 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.508 local terms energy: -156.035981 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -28.032 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -331.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.180031 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.810 local terms energy: -132.665194 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -687.222736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.222736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.248360 (E_RNA) where: Base-Base interactions energy: -453.352 where: short stacking energy: -207.317 Base-Backbone interact. energy: -0.775 local terms energy: -233.121400 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -56.926 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: 404 Temperature: 0.950000 Total energy: -711.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.550850 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -214.682 Base-Backbone interact. energy: 1.282 local terms energy: -232.965524 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -69.518 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -665.861796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.861796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.159083 (E_RNA) where: Base-Base interactions energy: -467.352 where: short stacking energy: -209.442 Base-Backbone interact. energy: -0.082 local terms energy: -198.725284 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -54.944 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -616.303643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469349 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -181.786 Base-Backbone interact. energy: 2.623 local terms energy: -189.227381 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -38.751 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -496.426552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490903 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.172 local terms energy: -175.608174 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -29.692 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -466.682749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.682749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744825 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.762 local terms energy: -170.338866 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -427.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.181276 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.338 local terms energy: -166.803323 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -376.049418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297476 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -107.128 Base-Backbone interact. energy: 0.646 local terms energy: -151.512071 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -15.214 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -389.073872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198800 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -116.813 Base-Backbone interact. energy: -1.485 local terms energy: -148.011803 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -356.829227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.829227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.086551 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.233 local terms energy: -130.467892 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -667.616093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.616093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.789923 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -208.708 Base-Backbone interact. energy: 0.293 local terms energy: -222.760538 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -60.874 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -692.272437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.272437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.641931 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -202.701 Base-Backbone interact. energy: -0.624 local terms energy: -234.610725 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -65.958 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -657.682833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.682833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.939004 (E_RNA) where: Base-Base interactions energy: -453.282 where: short stacking energy: -195.030 Base-Backbone interact. energy: -1.351 local terms energy: -203.306239 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -623.072885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.383051 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -179.074 Base-Backbone interact. energy: -1.532 local terms energy: -199.854916 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -514.457213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.605120 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -154.711 Base-Backbone interact. energy: 2.132 local terms energy: -174.129184 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -33.911 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: 405 Temperature: 1.150000 Total energy: -491.685730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.887054 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.688 local terms energy: -183.612557 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -45.694 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -469.437827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.540398 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.940 local terms energy: -174.599625 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -384.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.073669 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -112.715 Base-Backbone interact. energy: 4.568 local terms energy: -144.527193 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 1.092 (S_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: 405 Temperature: 1.300000 Total energy: -355.935948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641845 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -102.855 Base-Backbone interact. energy: -1.192 local terms energy: -142.088305 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -16.779 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -334.836296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303235 (E_RNA) where: Base-Base interactions energy: -199.796 where: short stacking energy: -93.297 Base-Backbone interact. energy: -1.621 local terms energy: -133.885517 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -6.118 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -717.972575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.054170 (E_RNA) where: Base-Base interactions energy: -497.707 where: short stacking energy: -224.240 Base-Backbone interact. energy: 0.290 local terms energy: -220.637110 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -659.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.390215 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -204.870 Base-Backbone interact. energy: 1.934 local terms energy: -215.724110 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -47.201 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -663.600127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.600127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.686625 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -201.464 Base-Backbone interact. energy: -0.036 local terms energy: -215.625001 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -622.609824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.609824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.693942 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -178.303 Base-Backbone interact. energy: -1.032 local terms energy: -186.049964 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -494.360971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901154 (E_RNA) where: Base-Base interactions energy: -310.223 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.292 local terms energy: -184.386179 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -35.230 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -515.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310187 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.624 local terms energy: -176.033598 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -39.677 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -488.375360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692540 (E_RNA) where: Base-Base interactions energy: -300.315 where: short stacking energy: -148.971 Base-Backbone interact. energy: 4.623 local terms energy: -193.000259 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -31.895 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -429.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.064417 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -123.299 Base-Backbone interact. energy: -1.131 local terms energy: -149.213344 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -22.315 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -357.012012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.012012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.157374 (E_RNA) where: Base-Base interactions energy: -219.095 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.084 local terms energy: -137.978131 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -10.200 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: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -339.073249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115205 (E_RNA) where: Base-Base interactions energy: -210.530 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.762 local terms energy: -128.823355 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 1.042 (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: 407 Temperature: 0.900000 Total energy: -718.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.068903 (E_RNA) where: Base-Base interactions energy: -481.600 where: short stacking energy: -223.086 Base-Backbone interact. energy: -0.737 local terms energy: -235.732029 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -66.581 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -655.777803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.777803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.135382 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -199.472 Base-Backbone interact. energy: -0.559 local terms energy: -212.320903 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -679.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558398 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -208.244 Base-Backbone interact. energy: -1.993 local terms energy: -214.801015 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -53.446 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: 407 Temperature: 1.050000 Total energy: -602.830141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914217 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -192.358 Base-Backbone interact. energy: 4.204 local terms energy: -186.171239 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -509.596254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.887864 (E_RNA) where: Base-Base interactions energy: -320.091 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.551 local terms energy: -190.347442 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -43.984 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -486.990349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112634 (E_RNA) where: Base-Base interactions energy: -302.540 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.916 local terms energy: -183.656399 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -31.623 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -468.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058490 (E_RNA) where: Base-Base interactions energy: -306.713 where: short stacking energy: -136.746 Base-Backbone interact. energy: 0.563 local terms energy: -162.909071 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -29.081 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -391.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092002 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -115.164 Base-Backbone interact. energy: -1.901 local terms energy: -148.512767 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -367.432307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.432307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.608056 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -102.635 Base-Backbone interact. energy: -1.155 local terms energy: -144.719236 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -23.141 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -360.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317048 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.414 local terms energy: -149.501616 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 1.119 (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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -737.697496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.697496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.029358 (E_RNA) where: Base-Base interactions energy: -509.485 where: short stacking energy: -227.586 Base-Backbone interact. energy: 0.451 local terms energy: -228.995466 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -67.130 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -650.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.890300 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -183.689 Base-Backbone interact. energy: 0.827 local terms energy: -211.269483 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -48.881 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -669.314853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.314853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.541674 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -200.764 Base-Backbone interact. energy: -0.297 local terms energy: -217.385812 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -639.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.207356 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -190.136 Base-Backbone interact. energy: 3.911 local terms energy: -201.756033 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -47.490 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -500.081251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417117 (E_RNA) where: Base-Base interactions energy: -327.403 where: short stacking energy: -149.591 Base-Backbone interact. energy: -1.085 local terms energy: -171.928979 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.062 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -483.710881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.710881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305803 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -145.524 Base-Backbone interact. energy: -1.140 local terms energy: -179.853899 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -44.905 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -433.561282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.561282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.640407 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -133.537 Base-Backbone interact. energy: -1.097 local terms energy: -173.458154 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -26.778 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -387.015862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.301095 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.437 local terms energy: -163.645299 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -31.173 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -375.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.938292 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -113.211 Base-Backbone interact. energy: 0.186 local terms energy: -143.667041 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -23.399 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -314.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.613160 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.348 local terms energy: -131.092863 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -15.330 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -715.706811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.706811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.002456 (E_RNA) where: Base-Base interactions energy: -491.806 where: short stacking energy: -221.057 Base-Backbone interact. energy: -0.270 local terms energy: -223.926848 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -63.629 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -676.902133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.902133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.579401 (E_RNA) where: Base-Base interactions energy: -465.762 where: short stacking energy: -210.401 Base-Backbone interact. energy: 1.530 local terms energy: -213.347344 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -54.217 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -654.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.842775 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -188.504 Base-Backbone interact. energy: -1.022 local terms energy: -211.220180 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.506 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -627.218344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.338726 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -202.233 Base-Backbone interact. energy: -0.455 local terms energy: -199.823258 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -497.108168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.088736 (E_RNA) where: Base-Base interactions energy: -307.362 where: short stacking energy: -140.619 Base-Backbone interact. energy: 0.321 local terms energy: -191.047802 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -35.487 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -483.714284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832709 (E_RNA) where: Base-Base interactions energy: -300.136 where: short stacking energy: -150.032 Base-Backbone interact. energy: 0.657 local terms energy: -184.354297 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -464.608628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.608628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.809687 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.322 local terms energy: -167.415288 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -26.990 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -401.497379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.497379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.622185 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.508 local terms energy: -166.568442 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 1.125 (S_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: -364.968764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.103479 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.530 local terms energy: -132.378873 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -1.984 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -327.482106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.755129 (E_RNA) where: Base-Base interactions energy: -197.895 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.433 local terms energy: -129.427982 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -12.081 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: 410 Temperature: 0.900000 Total energy: -723.866844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.866844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.656397 (E_RNA) where: Base-Base interactions energy: -493.558 where: short stacking energy: -218.362 Base-Backbone interact. energy: -0.618 local terms energy: -230.480203 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -693.508932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.508932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.742442 (E_RNA) where: Base-Base interactions energy: -465.556 where: short stacking energy: -217.367 Base-Backbone interact. energy: 1.679 local terms energy: -229.865630 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -651.695529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.713885 (E_RNA) where: Base-Base interactions energy: -458.727 where: short stacking energy: -178.605 Base-Backbone interact. energy: -1.202 local terms energy: -191.785171 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -41.261 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -639.604505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.604505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.830691 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -188.046 Base-Backbone interact. energy: -0.975 local terms energy: -210.770689 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.142 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -493.582770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.582770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715381 (E_RNA) where: Base-Base interactions energy: -311.880 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.547 local terms energy: -181.288291 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -476.791861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.791861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029605 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -146.679 Base-Backbone interact. energy: -1.594 local terms energy: -184.340795 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -35.385 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: 410 Temperature: 1.200000 Total energy: -481.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306666 (E_RNA) where: Base-Base interactions energy: -311.414 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.542 local terms energy: -169.351207 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -27.253 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -396.438007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644508 (E_RNA) where: Base-Base interactions energy: -242.648 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.062 local terms energy: -153.934031 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -381.942825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.276578 (E_RNA) where: Base-Base interactions energy: -226.289 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.224 local terms energy: -155.764147 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -15.030 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -337.848971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.856113 (E_RNA) where: Base-Base interactions energy: -203.886 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.568 local terms energy: -133.401907 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -714.310727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.310727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.673717 (E_RNA) where: Base-Base interactions energy: -490.611 where: short stacking energy: -222.135 Base-Backbone interact. energy: -1.456 local terms energy: -222.607085 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -65.163 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -682.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.551149 (E_RNA) where: Base-Base interactions energy: -451.860 where: short stacking energy: -211.901 Base-Backbone interact. energy: -1.361 local terms energy: -229.330362 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -59.004 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -647.903446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.980410 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -179.947 Base-Backbone interact. energy: -2.675 local terms energy: -196.844122 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -620.873542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.025162 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -183.113 Base-Backbone interact. energy: 0.806 local terms energy: -190.089670 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -530.362985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479497 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -151.123 Base-Backbone interact. energy: 0.838 local terms energy: -196.768793 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -486.600595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829226 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.052 local terms energy: -180.949401 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -35.324 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -477.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825358 (E_RNA) where: Base-Base interactions energy: -311.727 where: short stacking energy: -137.738 Base-Backbone interact. energy: -1.561 local terms energy: -164.537080 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -24.705 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -399.530337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.075987 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.096 local terms energy: -143.224892 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -9.787 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -367.533794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.533794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.920160 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.500 local terms energy: -134.581174 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -17.365 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -343.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.981889 (E_RNA) where: Base-Base interactions energy: -211.300 where: short stacking energy: -95.974 Base-Backbone interact. energy: 3.182 local terms energy: -135.863609 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -2.936 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -729.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.464773 (E_RNA) where: Base-Base interactions energy: -490.485 where: short stacking energy: -220.004 Base-Backbone interact. energy: -1.022 local terms energy: -237.957594 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -67.436 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -696.425476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.425476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.553830 (E_RNA) where: Base-Base interactions energy: -481.959 where: short stacking energy: -218.340 Base-Backbone interact. energy: -0.960 local terms energy: -213.634846 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -59.550 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -652.661364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.661364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.720513 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -182.475 Base-Backbone interact. energy: -2.473 local terms energy: -204.250570 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -46.444 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -640.026224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.026224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.122047 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.675 local terms energy: -203.660878 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -534.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363452 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -154.075 Base-Backbone interact. energy: 0.770 local terms energy: -192.287890 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.653 (S_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: 412 Temperature: 1.150000 Total energy: -524.126726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453190 (E_RNA) where: Base-Base interactions energy: -350.742 where: short stacking energy: -167.063 Base-Backbone interact. energy: -2.645 local terms energy: -171.066088 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.149 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -459.503811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705616 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.419 local terms energy: -169.443584 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.415 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -401.521973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.561872 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.709 local terms energy: -156.667618 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -394.357315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636798 (E_RNA) where: Base-Base interactions energy: -245.688 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.449 local terms energy: -148.499766 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -367.523786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.122882 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -118.105 Base-Backbone interact. energy: 1.640 local terms energy: -144.099911 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -23.701 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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -705.821718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.821718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.648552 (E_RNA) where: Base-Base interactions energy: -479.815 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.914 local terms energy: -225.920154 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -57.489 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -685.051863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.682985 (E_RNA) where: Base-Base interactions energy: -466.462 where: short stacking energy: -209.359 Base-Backbone interact. energy: -0.792 local terms energy: -218.429251 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -55.038 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -642.108709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.108709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.147745 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -191.851 Base-Backbone interact. energy: 1.764 local terms energy: -199.753577 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -627.093548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.093548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140474 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -182.441 Base-Backbone interact. energy: 1.155 local terms energy: -206.790684 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -49.855 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -552.717940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784077 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.389 local terms energy: -193.275305 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.832 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: 413 Temperature: 1.150000 Total energy: -500.010754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.198129 (E_RNA) where: Base-Base interactions energy: -320.505 where: short stacking energy: -142.182 Base-Backbone interact. energy: -1.312 local terms energy: -178.380649 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -39.049 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -415.484020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.484020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.686449 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.866 local terms energy: -183.027894 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -22.575 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -387.363388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.363388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.459001 (E_RNA) where: Base-Base interactions energy: -234.646 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.909 local terms energy: -151.903234 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -19.927 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -412.298830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.298830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.466100 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -117.485 Base-Backbone interact. energy: 0.796 local terms energy: -162.749263 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -32.178 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -343.296488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.296488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.427008 (E_RNA) where: Base-Base interactions energy: -192.857 where: short stacking energy: -95.265 Base-Backbone interact. energy: 3.567 local terms energy: -154.136582 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -729.082000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.082000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.865139 (E_RNA) where: Base-Base interactions energy: -499.498 where: short stacking energy: -223.220 Base-Backbone interact. energy: -1.029 local terms energy: -229.338480 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -694.923205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.928254 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -203.189 Base-Backbone interact. energy: -1.652 local terms energy: -230.657988 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -54.494 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -631.089636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.089636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089636 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -189.052 Base-Backbone interact. energy: -1.565 local terms energy: -191.793033 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -605.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716804 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -177.241 Base-Backbone interact. energy: -1.522 local terms energy: -198.204423 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -518.471870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.471870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619368 (E_RNA) where: Base-Base interactions energy: -343.370 where: short stacking energy: -158.484 Base-Backbone interact. energy: -1.524 local terms energy: -173.725787 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -480.164068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374786 (E_RNA) where: Base-Base interactions energy: -312.226 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.732 local terms energy: -168.416404 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -424.019074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.019074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.356201 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.180 local terms energy: -164.138422 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -398.687563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291601 (E_RNA) where: Base-Base interactions energy: -241.516 where: short stacking energy: -115.721 Base-Backbone interact. energy: 0.240 local terms energy: -158.015544 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -22.765 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: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -380.454347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.070798 (E_RNA) where: Base-Base interactions energy: -229.496 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.480 local terms energy: -151.093984 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -16.226 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -350.630667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.630667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.590463 (E_RNA) where: Base-Base interactions energy: -212.966 where: short stacking energy: -103.509 Base-Backbone interact. energy: 0.113 local terms energy: -142.737561 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. 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: -733.520528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.520528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.799500 (E_RNA) where: Base-Base interactions energy: -502.446 where: short stacking energy: -225.194 Base-Backbone interact. energy: -1.439 local terms energy: -229.914808 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -63.698 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -688.492612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.492612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.555358 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -201.800 Base-Backbone interact. energy: -0.888 local terms energy: -212.070318 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -56.879 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -628.549435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.549435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.833960 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -185.872 Base-Backbone interact. energy: 1.015 local terms energy: -200.431837 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -42.818 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -613.841024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018217 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -176.324 Base-Backbone interact. energy: -1.612 local terms energy: -192.215772 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -546.975499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240583 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.842 local terms energy: -202.573103 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -47.159 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -458.331661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.331661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.404460 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -139.282 Base-Backbone interact. energy: -2.601 local terms energy: -168.541975 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -462.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.177078 (E_RNA) where: Base-Base interactions energy: -293.493 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.193 local terms energy: -169.491993 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -32.526 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: 415 Temperature: 1.250000 Total energy: -373.805221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.463238 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.521 local terms energy: -149.753928 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -25.892 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -382.744473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.744473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.186105 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.514 local terms energy: -146.759707 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -13.885 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: 415 Temperature: 1.350000 Total energy: -330.673317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.296768 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.950 local terms energy: -136.155799 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -9.227 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -736.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.765812 (E_RNA) where: Base-Base interactions energy: -500.892 where: short stacking energy: -231.149 Base-Backbone interact. energy: -1.006 local terms energy: -234.868565 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -69.309 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -697.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.001186 (E_RNA) where: Base-Base interactions energy: -476.607 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.240 local terms energy: -221.154245 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -54.004 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -645.613221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.613221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.676241 (E_RNA) where: Base-Base interactions energy: -456.493 where: short stacking energy: -189.449 Base-Backbone interact. energy: -1.401 local terms energy: -187.782350 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -616.821022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080666 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.881 local terms energy: -201.916325 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -46.778 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -532.653531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.653531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.677317 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -165.358 Base-Backbone interact. energy: 1.160 local terms energy: -191.126939 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -45.188 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -446.963899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.806867 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.113 local terms energy: -183.711059 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -467.968583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.968583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381207 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.475 local terms energy: -168.818160 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -29.473 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -349.624292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.810968 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -106.121 Base-Backbone interact. energy: 1.875 local terms energy: -155.875925 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 3.187 (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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -368.202756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.202756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547031 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.618 local terms energy: -133.534603 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -11.461 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: 416 Temperature: 1.350000 Total energy: -339.455540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138664 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -89.160 Base-Backbone interact. energy: 0.634 local terms energy: -146.937162 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -16.644 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -727.151196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.151196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.226202 (E_RNA) where: Base-Base interactions energy: -488.099 where: short stacking energy: -213.851 Base-Backbone interact. energy: -1.159 local terms energy: -237.968227 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -65.682 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -685.742032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.742032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.809295 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -204.775 Base-Backbone interact. energy: -0.912 local terms energy: -225.988209 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -614.276010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.276010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.431412 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -180.398 Base-Backbone interact. energy: -1.063 local terms energy: -186.680522 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -617.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.179666 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -177.374 Base-Backbone interact. energy: -1.185 local terms energy: -201.126771 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.256 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -537.274332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574273 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.267 local terms energy: -187.051869 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -517.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.575448 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -162.973 Base-Backbone interact. energy: 1.803 local terms energy: -196.807591 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -49.421 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -427.313260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.878419 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -117.015 Base-Backbone interact. energy: -1.738 local terms energy: -168.191226 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -26.103 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -404.474914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.763666 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.735 local terms energy: -160.539394 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -15.278 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -355.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.258582 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.936 local terms energy: -141.146656 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -12.229 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: 417 Temperature: 1.350000 Total energy: -351.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.670130 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -95.164 Base-Backbone interact. energy: 0.139 local terms energy: -135.271372 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -724.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.037223 (E_RNA) where: Base-Base interactions energy: -484.387 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.845 local terms energy: -239.805046 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -69.890 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -697.203772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.203772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.212886 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -215.930 Base-Backbone interact. energy: -2.337 local terms energy: -221.990757 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -619.285436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.285436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.306922 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -175.622 Base-Backbone interact. energy: -1.372 local terms energy: -199.457359 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -621.825931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.974722 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -186.184 Base-Backbone interact. energy: 0.602 local terms energy: -198.834814 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -42.132 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -527.297189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.546069 (E_RNA) where: Base-Base interactions energy: -329.484 where: short stacking energy: -169.155 Base-Backbone interact. energy: 0.516 local terms energy: -198.577703 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -45.386 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -498.655064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.655064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.894893 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -153.867 Base-Backbone interact. energy: -1.296 local terms energy: -181.450193 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -40.324 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -411.544382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.544382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.480074 (E_RNA) where: Base-Base interactions energy: -243.917 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.303 local terms energy: -168.259826 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -419.155834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216584 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -107.223 Base-Backbone interact. energy: -1.124 local terms energy: -158.126387 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -375.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527192 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.065 local terms energy: -148.655520 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -24.817 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -371.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.999984 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.405 local terms energy: -138.758352 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -18.837 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: 419 Temperature: 0.900000 Total energy: -735.891643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.891643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.024376 (E_RNA) where: Base-Base interactions energy: -496.569 where: short stacking energy: -220.587 Base-Backbone interact. energy: -1.303 local terms energy: -238.152323 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -655.031025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.031025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.132505 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -188.016 Base-Backbone interact. energy: 4.656 local terms energy: -223.650790 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -686.273447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.273447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.293093 (E_RNA) where: Base-Base interactions energy: -460.262 where: short stacking energy: -197.695 Base-Backbone interact. energy: -0.805 local terms energy: -225.225888 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -621.451654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.451654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465980 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -183.206 Base-Backbone interact. energy: -0.554 local terms energy: -198.782521 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -517.407632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671998 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.059 local terms energy: -184.082037 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -488.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.350773 (E_RNA) where: Base-Base interactions energy: -302.790 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.670 local terms energy: -185.890352 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -45.968 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -423.504273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.504273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.528731 (E_RNA) where: Base-Base interactions energy: -259.047 where: short stacking energy: -113.108 Base-Backbone interact. energy: -1.565 local terms energy: -162.916683 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -405.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.620327 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -113.720 Base-Backbone interact. energy: 0.591 local terms energy: -172.224293 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.783 (S_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: 419 Temperature: 1.300000 Total energy: -366.836035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.864898 (E_RNA) where: Base-Base interactions energy: -207.745 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.212 local terms energy: -158.908234 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -363.342175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.342175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587854 (E_RNA) where: Base-Base interactions energy: -224.447 where: short stacking energy: -105.155 Base-Backbone interact. energy: 1.838 local terms energy: -140.979219 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -737.686820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.686820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.041854 (E_RNA) where: Base-Base interactions energy: -494.725 where: short stacking energy: -223.271 Base-Backbone interact. energy: -1.222 local terms energy: -242.094990 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -66.163 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -631.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100949 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -193.852 Base-Backbone interact. energy: -1.166 local terms energy: -216.319684 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -54.743 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -675.026005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.026005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.072301 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -199.214 Base-Backbone interact. energy: -0.809 local terms energy: -227.630909 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -616.692358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.980812 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -192.057 Base-Backbone interact. energy: -1.665 local terms energy: -185.587072 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -530.363045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439049 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -182.103 Base-Backbone interact. energy: -0.957 local terms energy: -181.655709 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -457.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.669572 (E_RNA) where: Base-Base interactions energy: -284.560 where: short stacking energy: -127.199 Base-Backbone interact. energy: -1.558 local terms energy: -171.551798 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -27.703 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -416.175494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.427709 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -124.365 Base-Backbone interact. energy: 0.387 local terms energy: -157.214364 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -29.461 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -406.528015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.528015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.829112 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -125.381 Base-Backbone interact. energy: -1.302 local terms energy: -153.141616 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -382.585515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.585515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722747 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -117.975 Base-Backbone interact. energy: 0.900 local terms energy: -145.384395 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -338.070673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.352782 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -100.605 Base-Backbone interact. energy: 0.344 local terms energy: -132.786022 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -720.737865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.737865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.604224 (E_RNA) where: Base-Base interactions energy: -473.811 where: short stacking energy: -214.686 Base-Backbone interact. energy: -0.301 local terms energy: -247.492050 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -66.998 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -684.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.067443 (E_RNA) where: Base-Base interactions energy: -471.073 where: short stacking energy: -208.840 Base-Backbone interact. energy: -1.482 local terms energy: -211.511704 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -630.302912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.333156 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -183.072 Base-Backbone interact. energy: -2.540 local terms energy: -207.496853 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -47.853 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: 421 Temperature: 1.050000 Total energy: -629.374910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.619606 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -184.337 Base-Backbone interact. energy: 0.994 local terms energy: -203.224163 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -493.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141512 (E_RNA) where: Base-Base interactions energy: -310.121 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.791 local terms energy: -182.229397 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -460.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.533721 (E_RNA) where: Base-Base interactions energy: -283.356 where: short stacking energy: -120.274 Base-Backbone interact. energy: -0.919 local terms energy: -176.258779 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -419.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.637465 (E_RNA) where: Base-Base interactions energy: -248.555 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.599 local terms energy: -170.483522 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -34.812 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: 421 Temperature: 1.250000 Total energy: -413.723333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.946633 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -138.956 Base-Backbone interact. energy: 4.895 local terms energy: -160.766594 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -362.393914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.393914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436292 (E_RNA) where: Base-Base interactions energy: -220.373 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.844 local terms energy: -141.219070 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -362.730532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045350 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -116.106 Base-Backbone interact. energy: 1.832 local terms energy: -149.778957 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -722.383698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.383698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.813531 (E_RNA) where: Base-Base interactions energy: -484.211 where: short stacking energy: -231.294 Base-Backbone interact. energy: -0.734 local terms energy: -237.868275 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -684.158617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.158617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.414948 (E_RNA) where: Base-Base interactions energy: -467.322 where: short stacking energy: -203.371 Base-Backbone interact. energy: 0.184 local terms energy: -217.276958 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -634.343781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.343781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.463979 (E_RNA) where: Base-Base interactions energy: -450.359 where: short stacking energy: -194.000 Base-Backbone interact. energy: 2.987 local terms energy: -187.092567 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -45.396 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: 422 Temperature: 1.050000 Total energy: -635.531566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.531566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.562553 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.500 local terms energy: -198.923502 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -497.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.065696 (E_RNA) where: Base-Base interactions energy: -305.194 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.827 local terms energy: -192.044834 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.808 (S_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: 422 Temperature: 1.150000 Total energy: -431.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618067 (E_RNA) where: Base-Base interactions energy: -255.067 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.709 local terms energy: -175.841750 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -21.323 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -428.722998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.722998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.050866 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.612 local terms energy: -160.321204 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -27.683 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -382.884980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.884980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.128645 (E_RNA) where: Base-Base interactions energy: -227.141 where: short stacking energy: -117.117 Base-Backbone interact. energy: 0.603 local terms energy: -156.590434 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -23.197 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -367.564146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402325 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -106.305 Base-Backbone interact. energy: 0.915 local terms energy: -137.814635 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -17.355 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -326.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.319882 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.417 local terms energy: -140.080969 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -15.238 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -719.349009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.349009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.425605 (E_RNA) where: Base-Base interactions energy: -493.844 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.818 local terms energy: -225.764233 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -676.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.303342 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -211.291 Base-Backbone interact. energy: -1.469 local terms energy: -228.342705 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -56.098 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -641.790303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.790303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.297668 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -200.154 Base-Backbone interact. energy: -1.124 local terms energy: -204.117555 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.947 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -637.180366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.226782 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -178.103 Base-Backbone interact. energy: -0.970 local terms energy: -202.556624 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.648 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: 423 Temperature: 1.100000 Total energy: -496.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.304483 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.704 local terms energy: -189.585700 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -41.908 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -479.954632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.333482 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.399 local terms energy: -187.548153 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -36.204 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -442.562146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.562146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367016 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.404 local terms energy: -166.048280 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -403.292317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.292317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.452001 (E_RNA) where: Base-Base interactions energy: -237.807 where: short stacking energy: -117.435 Base-Backbone interact. energy: 1.121 local terms energy: -166.766665 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -30.070 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -364.195142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.195142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.002154 (E_RNA) where: Base-Base interactions energy: -218.801 where: short stacking energy: -113.937 Base-Backbone interact. energy: -1.327 local terms energy: -144.874573 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -20.117 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -356.644851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.282518 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.066 local terms energy: -136.040161 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -21.619 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -722.637292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.637292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.975159 (E_RNA) where: Base-Base interactions energy: -494.751 where: short stacking energy: -221.683 Base-Backbone interact. energy: -0.906 local terms energy: -227.317696 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -68.074 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -687.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.016608 (E_RNA) where: Base-Base interactions energy: -476.907 where: short stacking energy: -209.154 Base-Backbone interact. energy: 0.756 local terms energy: -211.865069 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -622.644475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.644475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.695814 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.869 local terms energy: -201.056435 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -621.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.935364 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.266 local terms energy: -201.994874 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -492.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499454 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -157.859 Base-Backbone interact. energy: 0.120 local terms energy: -187.674094 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -37.573 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -507.878652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078331 (E_RNA) where: Base-Base interactions energy: -333.498 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.610 local terms energy: -173.970251 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -38.034 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -426.545459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.545459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.619285 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.901 local terms energy: -165.001887 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -27.603 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -444.900777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.233627 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -111.229 Base-Backbone interact. energy: -1.072 local terms energy: -166.279006 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -394.929818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216184 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -121.407 Base-Backbone interact. energy: -1.237 local terms energy: -154.717011 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -344.266521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.266521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640902 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.365 local terms energy: -157.902303 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -720.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.217860 (E_RNA) where: Base-Base interactions energy: -499.898 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.048 local terms energy: -220.272430 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -676.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.390722 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -202.784 Base-Backbone interact. energy: -1.258 local terms energy: -231.287984 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -54.681 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -637.418236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.418236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.490986 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -183.706 Base-Backbone interact. energy: -1.295 local terms energy: -190.251501 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -644.543107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.698669 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -184.374 Base-Backbone interact. energy: 3.178 local terms energy: -208.571905 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -482.722075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.781160 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.242 local terms energy: -188.623783 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -27.834 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -500.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849700 (E_RNA) where: Base-Base interactions energy: -313.421 where: short stacking energy: -162.989 Base-Backbone interact. energy: 0.224 local terms energy: -187.652577 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -36.240 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -449.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.424259 (E_RNA) where: Base-Base interactions energy: -293.703 where: short stacking energy: -127.176 Base-Backbone interact. energy: 0.193 local terms energy: -155.914288 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -27.272 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -410.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.320057 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -122.351 Base-Backbone interact. energy: -1.739 local terms energy: -159.711608 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -23.574 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -394.258830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.258830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.059062 (E_RNA) where: Base-Base interactions energy: -261.083 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.657 local terms energy: -133.318539 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -20.719 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -370.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.443477 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -110.449 Base-Backbone interact. energy: -1.278 local terms energy: -146.835402 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -704.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097895 (E_RNA) where: Base-Base interactions energy: -467.916 where: short stacking energy: -208.474 Base-Backbone interact. energy: -1.682 local terms energy: -234.499223 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -698.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770724 (E_RNA) where: Base-Base interactions energy: -463.726 where: short stacking energy: -195.829 Base-Backbone interact. energy: -2.029 local terms energy: -233.016132 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -56.509 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -662.443307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.443307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.598179 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -185.197 Base-Backbone interact. energy: -1.698 local terms energy: -210.432158 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -629.529968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.529968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.888135 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -161.694 Base-Backbone interact. energy: -1.730 local terms energy: -189.825912 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -39.163 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -489.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992913 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.451 local terms energy: -185.980010 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -42.248 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: 426 Temperature: 1.150000 Total energy: -478.693528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.693528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068130 (E_RNA) where: Base-Base interactions energy: -296.199 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.104 local terms energy: -182.765139 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -40.023 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -436.021018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.462687 (E_RNA) where: Base-Base interactions energy: -279.606 where: short stacking energy: -136.666 Base-Backbone interact. energy: -1.803 local terms energy: -155.053624 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -29.888 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -364.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240861 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -105.786 Base-Backbone interact. energy: 1.669 local terms energy: -148.915913 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -16.089 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -401.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.822402 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.268 local terms energy: -163.606386 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -21.878 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -405.265780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.265780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.769718 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.605 local terms energy: -164.243662 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -23.254 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -704.604216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.604216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.810718 (E_RNA) where: Base-Base interactions energy: -474.180 where: short stacking energy: -215.878 Base-Backbone interact. energy: -2.937 local terms energy: -227.693389 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -56.378 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -719.029238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.029238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.553303 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -212.289 Base-Backbone interact. energy: -1.765 local terms energy: -233.155178 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -61.958 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -649.029150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.029150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135992 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -194.533 Base-Backbone interact. energy: -0.436 local terms energy: -207.498550 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -629.673980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.673980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.896109 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -152.909 Base-Backbone interact. energy: -1.519 local terms energy: -199.577909 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -38.624 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -536.686603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179760 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -162.270 Base-Backbone interact. energy: 0.183 local terms energy: -196.454030 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.196 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -482.495975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.495975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.189382 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.370 local terms energy: -185.516547 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.693 (S_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: 427 Temperature: 1.200000 Total energy: -448.630943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.630943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.921644 (E_RNA) where: Base-Base interactions energy: -289.212 where: short stacking energy: -139.540 Base-Backbone interact. energy: 1.426 local terms energy: -161.136012 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.144 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -387.171931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.171931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.693059 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -108.899 Base-Backbone interact. energy: 0.226 local terms energy: -149.418821 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.521 (S_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: 427 Temperature: 1.300000 Total energy: -355.791929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.992400 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -99.490 Base-Backbone interact. energy: -1.919 local terms energy: -150.173933 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -12.616 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -349.138737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.138737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.347744 (E_RNA) where: Base-Base interactions energy: -236.397 where: short stacking energy: -119.460 Base-Backbone interact. energy: 0.938 local terms energy: -113.888970 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -16.882 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -728.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.537816 (E_RNA) where: Base-Base interactions energy: -492.811 where: short stacking energy: -208.808 Base-Backbone interact. energy: -0.565 local terms energy: -235.161402 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -71.230 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -673.627507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.627507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.759601 (E_RNA) where: Base-Base interactions energy: -458.813 where: short stacking energy: -205.219 Base-Backbone interact. energy: -0.577 local terms energy: -214.369979 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -55.863 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -642.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900960 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -190.307 Base-Backbone interact. energy: 0.281 local terms energy: -200.278051 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.117 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: 428 Temperature: 1.050000 Total energy: -600.253360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366517 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -169.831 Base-Backbone interact. energy: -1.826 local terms energy: -176.392765 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -520.519916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.519916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568230 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.948 local terms energy: -197.010793 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -474.142924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180323 (E_RNA) where: Base-Base interactions energy: -288.135 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.280 local terms energy: -186.765447 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 1.037 (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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -448.222110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.222110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.321072 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.827 local terms energy: -182.678459 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -30.094 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -391.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007513 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.292 local terms energy: -168.319087 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -358.731416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.731416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834860 (E_RNA) where: Base-Base interactions energy: -215.485 where: short stacking energy: -115.631 Base-Backbone interact. energy: 0.660 local terms energy: -144.010393 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -23.192 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -347.014152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.014152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.374203 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.257 local terms energy: -144.106808 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -720.809437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.809437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.278871 (E_RNA) where: Base-Base interactions energy: -485.906 where: short stacking energy: -215.892 Base-Backbone interact. energy: -0.798 local terms energy: -234.574202 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -68.351 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -688.614499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.614499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.642559 (E_RNA) where: Base-Base interactions energy: -473.956 where: short stacking energy: -201.089 Base-Backbone interact. energy: -2.710 local terms energy: -211.976572 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -51.294 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -646.698972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.698972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.987712 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.075 local terms energy: -203.081212 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.008 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -581.169519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390902 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -167.399 Base-Backbone interact. energy: -1.597 local terms energy: -200.118031 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -535.567085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.967958 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.772 local terms energy: -184.801722 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -42.064 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -481.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.375925 (E_RNA) where: Base-Base interactions energy: -293.467 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.185 local terms energy: -188.723528 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.087 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: 429 Temperature: 1.200000 Total energy: -437.168051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.168051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.636244 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.176 local terms energy: -167.044604 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -28.542 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -382.540485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.540485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565475 (E_RNA) where: Base-Base interactions energy: -225.780 where: short stacking energy: -100.442 Base-Backbone interact. energy: 0.717 local terms energy: -157.503014 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -369.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.599487 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.055 local terms energy: -135.063432 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -351.802414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155122 (E_RNA) where: Base-Base interactions energy: -212.595 where: short stacking energy: -85.103 Base-Backbone interact. energy: 2.663 local terms energy: -142.222910 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -14.793 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: 430 Temperature: 0.900000 Total energy: -724.451693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.451693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.726294 (E_RNA) where: Base-Base interactions energy: -499.911 where: short stacking energy: -228.548 Base-Backbone interact. energy: -0.914 local terms energy: -223.901086 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -67.013 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -683.794491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.794491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.957403 (E_RNA) where: Base-Base interactions energy: -459.296 where: short stacking energy: -214.879 Base-Backbone interact. energy: -1.209 local terms energy: -223.451658 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -54.043 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -627.145770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.145770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.156402 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -186.920 Base-Backbone interact. energy: -2.450 local terms energy: -209.847500 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -605.539621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926164 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -178.497 Base-Backbone interact. energy: 1.585 local terms energy: -182.719478 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -37.874 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -558.733598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918337 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.220 local terms energy: -195.912155 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -45.938 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: 430 Temperature: 1.150000 Total energy: -456.497459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.299653 (E_RNA) where: Base-Base interactions energy: -288.680 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.135 local terms energy: -168.755641 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -34.414 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -429.461349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.461349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.504142 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.507 local terms energy: -169.064163 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -25.122 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -393.442915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.442915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.966038 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -116.280 Base-Backbone interact. energy: -1.121 local terms energy: -164.296599 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -21.393 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -410.886474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.886474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.662459 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.804 local terms energy: -158.599566 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -19.230 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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -340.025878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.025878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618148 (E_RNA) where: Base-Base interactions energy: -219.546 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.491 local terms energy: -120.581037 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -17.551 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -717.584540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.584540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.887598 (E_RNA) where: Base-Base interactions energy: -492.062 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.505 local terms energy: -225.320327 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -65.575 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -691.161454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.161454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.170935 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -210.925 Base-Backbone interact. energy: 0.170 local terms energy: -217.410350 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -613.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.870253 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -172.986 Base-Backbone interact. energy: -1.714 local terms energy: -197.486922 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -40.951 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: 431 Temperature: 1.050000 Total energy: -612.990571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.990571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175652 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -186.082 Base-Backbone interact. energy: -0.140 local terms energy: -199.087588 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -543.067766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500339 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -176.863 Base-Backbone interact. energy: 0.815 local terms energy: -193.825641 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -47.509 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -500.520542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.520542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.748129 (E_RNA) where: Base-Base interactions energy: -314.412 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.235 local terms energy: -186.100800 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -40.785 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -405.282736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.282736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749942 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -122.064 Base-Backbone interact. energy: 0.654 local terms energy: -174.599746 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -28.066 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: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -440.211846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.693761 (E_RNA) where: Base-Base interactions energy: -277.085 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.814 local terms energy: -162.794573 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -356.986826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.163090 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -99.185 Base-Backbone interact. energy: -1.125 local terms energy: -142.729237 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -14.324 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -358.872954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.872954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.979784 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -110.600 Base-Backbone interact. energy: 3.288 local terms energy: -137.314713 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 2.107 (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: 432 Temperature: 0.900000 Total energy: -733.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.367321 (E_RNA) where: Base-Base interactions energy: -490.523 where: short stacking energy: -216.953 Base-Backbone interact. energy: -1.944 local terms energy: -240.900061 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -688.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.855828 (E_RNA) where: Base-Base interactions energy: -468.382 where: short stacking energy: -212.431 Base-Backbone interact. energy: 0.775 local terms energy: -221.248101 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -638.200404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.200404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.322708 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -185.411 Base-Backbone interact. energy: 4.980 local terms energy: -204.658706 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -608.103795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224041 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -183.788 Base-Backbone interact. energy: 0.757 local terms energy: -200.627626 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -554.949805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085327 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -175.790 Base-Backbone interact. energy: 0.172 local terms energy: -186.025392 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.848 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: 432 Temperature: 1.150000 Total energy: -454.130122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.209028 (E_RNA) where: Base-Base interactions energy: -288.421 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.574 local terms energy: -165.214201 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -31.951 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -435.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401744 (E_RNA) where: Base-Base interactions energy: -271.929 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.306 local terms energy: -163.167031 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.235 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -393.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.196861 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.454 local terms energy: -153.683104 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -360.100572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.100572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.244057 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.833 local terms energy: -143.690905 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -16.037 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -342.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.220754 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.096 local terms energy: -144.833569 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -14.372 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -708.398774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.398774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083823 (E_RNA) where: Base-Base interactions energy: -481.548 where: short stacking energy: -216.310 Base-Backbone interact. energy: -1.302 local terms energy: -226.234409 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -60.885 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -675.361981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.361981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.380790 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -200.526 Base-Backbone interact. energy: -1.015 local terms energy: -217.528888 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -641.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.305693 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -179.480 Base-Backbone interact. energy: -1.496 local terms energy: -197.463676 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -44.135 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -603.792942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792942 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.881 local terms energy: -190.162300 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.813040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952322 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -190.888 Base-Backbone interact. energy: -1.457 local terms energy: -189.199381 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -480.527382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.527382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.730617 (E_RNA) where: Base-Base interactions energy: -299.230 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.646 local terms energy: -180.855095 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -465.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156727 (E_RNA) where: Base-Base interactions energy: -300.795 where: short stacking energy: -141.618 Base-Backbone interact. energy: -1.182 local terms energy: -163.180029 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -33.970 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -401.694346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.694346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.305475 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.362 local terms energy: -161.670690 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -24.741 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -360.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862979 (E_RNA) where: Base-Base interactions energy: -212.475 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.540 local terms energy: -147.847885 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -359.206919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.206919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.435337 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -101.254 Base-Backbone interact. energy: 2.949 local terms energy: -158.248573 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -17.123 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -700.079309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.079309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.117361 (E_RNA) where: Base-Base interactions energy: -484.167 where: short stacking energy: -212.769 Base-Backbone interact. energy: -1.623 local terms energy: -214.327436 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -54.156 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -720.556737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.556737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.079979 (E_RNA) where: Base-Base interactions energy: -481.408 where: short stacking energy: -211.450 Base-Backbone interact. energy: -1.578 local terms energy: -238.093421 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -66.375 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -635.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.619089 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -168.833 Base-Backbone interact. energy: -1.681 local terms energy: -213.581520 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -625.681526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.681526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.932612 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -194.947 Base-Backbone interact. energy: 3.076 local terms energy: -197.285561 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -549.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897581 (E_RNA) where: Base-Base interactions energy: -359.242 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.155 local terms energy: -190.500685 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.822 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -499.782166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.782166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356407 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -163.163 Base-Backbone interact. energy: 0.206 local terms energy: -172.357701 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -35.649 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -455.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.428813 (E_RNA) where: Base-Base interactions energy: -272.883 where: short stacking energy: -130.889 Base-Backbone interact. energy: -1.594 local terms energy: -181.951684 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -33.426 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -401.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.072363 (E_RNA) where: Base-Base interactions energy: -230.885 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.230 local terms energy: -169.957710 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -398.414882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.414882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.654776 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -125.795 Base-Backbone interact. energy: -1.069 local terms energy: -166.925587 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -376.189632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.189632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353936 (E_RNA) where: Base-Base interactions energy: -224.633 where: short stacking energy: -100.478 Base-Backbone interact. energy: 0.129 local terms energy: -151.849989 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -692.485929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.485929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.566688 (E_RNA) where: Base-Base interactions energy: -470.825 where: short stacking energy: -209.585 Base-Backbone interact. energy: -1.605 local terms energy: -220.136233 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -700.734009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.734009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.952407 (E_RNA) where: Base-Base interactions energy: -476.837 where: short stacking energy: -211.365 Base-Backbone interact. energy: -1.204 local terms energy: -222.911290 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -629.297652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.297652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.483068 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -182.347 Base-Backbone interact. energy: -1.693 local terms energy: -203.000078 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -45.609 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -622.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.103025 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -186.975 Base-Backbone interact. energy: -1.347 local terms energy: -194.526889 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -556.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978662 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.553 local terms energy: -194.180971 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -517.685695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.685695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.875890 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.992 local terms energy: -171.709898 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -44.709 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -438.559849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.657617 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -141.859 Base-Backbone interact. energy: 0.550 local terms energy: -165.484585 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -391.815030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.815030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.271588 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -123.864 Base-Backbone interact. energy: 0.561 local terms energy: -161.916518 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -35.867 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -353.390830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.390830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.745050 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.018 local terms energy: -141.968540 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -19.903 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -397.053909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.053909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.262250 (E_RNA) where: Base-Base interactions energy: -234.667 where: short stacking energy: -101.922 Base-Backbone interact. energy: 0.226 local terms energy: -162.821407 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -16.409 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -716.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.703584 (E_RNA) where: Base-Base interactions energy: -481.647 where: short stacking energy: -208.565 Base-Backbone interact. energy: -0.474 local terms energy: -234.582949 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -65.279 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -668.067411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.067411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.275878 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -214.457 Base-Backbone interact. energy: -0.823 local terms energy: -212.777228 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -615.581693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.581693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.724817 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -186.637 Base-Backbone interact. energy: -0.816 local terms energy: -198.029602 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -593.598166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732532 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -182.534 Base-Backbone interact. energy: 0.229 local terms energy: -188.346350 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -47.673 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -549.793823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101131 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -167.856 Base-Backbone interact. energy: -1.716 local terms energy: -188.259980 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -43.748 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -483.828342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.828342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089680 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.212 local terms energy: -164.507497 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.775 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: 436 Temperature: 1.200000 Total energy: -438.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.285670 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -128.758 Base-Backbone interact. energy: 1.603 local terms energy: -165.663394 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -31.518 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -449.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.579529 (E_RNA) where: Base-Base interactions energy: -273.173 where: short stacking energy: -137.993 Base-Backbone interact. energy: 2.125 local terms energy: -178.531241 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -34.172 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -382.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.968483 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.153 local terms energy: -150.147411 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -17.850 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -342.554544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.554544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.674781 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -103.387 Base-Backbone interact. energy: 1.882 local terms energy: -134.442830 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -718.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.956924 (E_RNA) where: Base-Base interactions energy: -500.814 where: short stacking energy: -217.490 Base-Backbone interact. energy: -1.177 local terms energy: -216.965890 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -63.922 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -681.060317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.060317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.085588 (E_RNA) where: Base-Base interactions energy: -462.220 where: short stacking energy: -199.073 Base-Backbone interact. energy: -1.759 local terms energy: -217.107115 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -637.154483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.225068 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -182.822 Base-Backbone interact. energy: -1.143 local terms energy: -196.116314 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.916931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067345 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.714 local terms energy: -207.264274 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -593.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938760 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.971 local terms energy: -192.752031 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -42.702 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -484.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121203 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.680 local terms energy: -181.655455 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.766 (S_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: 437 Temperature: 1.200000 Total energy: -422.868306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.868306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.971326 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -123.994 Base-Backbone interact. energy: -1.926 local terms energy: -168.076793 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -26.792 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -370.016085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.242557 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -109.771 Base-Backbone interact. energy: -1.909 local terms energy: -145.160592 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -19.855 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -399.756293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.756293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924230 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -120.677 Base-Backbone interact. energy: 0.807 local terms energy: -154.167133 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -341.460113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.460113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897661 (E_RNA) where: Base-Base interactions energy: -216.571 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.005 local terms energy: -125.321460 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -12.700 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: 438 Temperature: 0.900000 Total energy: -727.728957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.728957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.266972 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -211.421 Base-Backbone interact. energy: -1.278 local terms energy: -222.745498 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -63.713 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -679.515446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.515446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.815075 (E_RNA) where: Base-Base interactions energy: -451.398 where: short stacking energy: -210.126 Base-Backbone interact. energy: -1.170 local terms energy: -227.247857 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -55.329 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -635.238216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.238216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.627876 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -195.507 Base-Backbone interact. energy: 0.185 local terms energy: -209.040982 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -49.219 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.190222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283905 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -192.664 Base-Backbone interact. energy: 0.793 local terms energy: -217.775504 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -51.380 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -589.628116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835557 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.523 local terms energy: -185.381812 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -484.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973854 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -149.068 Base-Backbone interact. energy: -2.070 local terms energy: -170.915376 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -36.971 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -447.317659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.317659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.487100 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -142.745 Base-Backbone interact. energy: 1.721 local terms energy: -171.766711 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -385.608192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908878 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -104.001 Base-Backbone interact. energy: -1.166 local terms energy: -164.701765 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -359.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.327672 (E_RNA) where: Base-Base interactions energy: -210.326 where: short stacking energy: -96.473 Base-Backbone interact. energy: -1.071 local terms energy: -147.931079 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -402.309965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.309965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.543283 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.720 local terms energy: -165.304557 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -27.206 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: 439 Temperature: 0.900000 Total energy: -725.419227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.756283 (E_RNA) where: Base-Base interactions energy: -494.622 where: short stacking energy: -211.403 Base-Backbone interact. energy: -1.002 local terms energy: -230.131489 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -58.855 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -691.805200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.805200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.021053 (E_RNA) where: Base-Base interactions energy: -470.557 where: short stacking energy: -214.535 Base-Backbone interact. energy: 0.135 local terms energy: -221.599054 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -53.507 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -632.516115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.516115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.692379 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.817 local terms energy: -198.139555 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -588.340345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589973 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.744 local terms energy: -192.923672 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.682983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079983 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -165.887 Base-Backbone interact. energy: -1.544 local terms energy: -192.551634 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -42.163 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -486.434566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725868 (E_RNA) where: Base-Base interactions energy: -291.767 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.523 local terms energy: -194.435923 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -41.234 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -448.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.396501 (E_RNA) where: Base-Base interactions energy: -273.134 where: short stacking energy: -125.052 Base-Backbone interact. energy: 2.439 local terms energy: -178.701636 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -411.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.096575 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -119.402 Base-Backbone interact. energy: 1.263 local terms energy: -166.606230 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -387.680829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.680829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.540971 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -108.571 Base-Backbone interact. energy: 2.182 local terms energy: -153.742812 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -22.992 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -407.981560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.266935 (E_RNA) where: Base-Base interactions energy: -256.105 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.593 local terms energy: -151.568862 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -21.281 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -731.104690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.104690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.485350 (E_RNA) where: Base-Base interactions energy: -507.107 where: short stacking energy: -209.527 Base-Backbone interact. energy: -2.003 local terms energy: -222.375503 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -63.803 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -678.681796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.681796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766533 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -220.605 Base-Backbone interact. energy: -1.971 local terms energy: -218.548797 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -56.555 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -610.959159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224282 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -163.729 Base-Backbone interact. energy: -1.508 local terms energy: -195.934803 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -41.336 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -577.542080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618210 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.122 local terms energy: -194.448900 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -589.914329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255831 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.787 local terms energy: -194.658362 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -47.938 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -480.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026738 (E_RNA) where: Base-Base interactions energy: -303.559 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.548 local terms energy: -176.919054 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -43.507 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -487.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713798 (E_RNA) where: Base-Base interactions energy: -306.024 where: short stacking energy: -137.472 Base-Backbone interact. energy: -1.258 local terms energy: -180.430864 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -31.313 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -419.504393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.504393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.931564 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.792 local terms energy: -167.830630 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -24.891 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -424.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.813495 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -131.092 Base-Backbone interact. energy: -1.213 local terms energy: -154.099202 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -36.738 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -413.077990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.355244 (E_RNA) where: Base-Base interactions energy: -264.154 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.229 local terms energy: -148.972641 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.041 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: 441 Temperature: 0.900000 Total energy: -734.074432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.074432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.229799 (E_RNA) where: Base-Base interactions energy: -492.571 where: short stacking energy: -214.624 Base-Backbone interact. energy: -2.087 local terms energy: -239.571749 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -63.551 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -680.168042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.168042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448315 (E_RNA) where: Base-Base interactions energy: -454.353 where: short stacking energy: -210.046 Base-Backbone interact. energy: -1.658 local terms energy: -224.437739 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -61.246 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -655.441151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.441151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.455428 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.924 local terms energy: -219.633708 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -637.570968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.570968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.661260 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -189.445 Base-Backbone interact. energy: 5.268 local terms energy: -203.293567 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -589.693786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709979 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -195.907 Base-Backbone interact. energy: -0.159 local terms energy: -214.754496 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -458.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.735010 (E_RNA) where: Base-Base interactions energy: -296.631 where: short stacking energy: -138.219 Base-Backbone interact. energy: -1.083 local terms energy: -161.021397 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -24.617 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -467.106202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283314 (E_RNA) where: Base-Base interactions energy: -289.610 where: short stacking energy: -139.820 Base-Backbone interact. energy: -1.549 local terms energy: -176.124102 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -405.783765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.783765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.243492 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -112.134 Base-Backbone interact. energy: -1.632 local terms energy: -167.862025 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -395.691295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.691295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183846 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.594 local terms energy: -165.747500 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -365.796869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.796869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971165 (E_RNA) where: Base-Base interactions energy: -216.107 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.532 local terms energy: -149.332442 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -15.695 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -730.950368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.950368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.034539 (E_RNA) where: Base-Base interactions energy: -506.134 where: short stacking energy: -212.105 Base-Backbone interact. energy: -2.054 local terms energy: -222.846068 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -62.444 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -677.590894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.590894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.694204 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -205.252 Base-Backbone interact. energy: -1.806 local terms energy: -211.086533 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -57.819 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -665.181478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.181478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.380446 (E_RNA) where: Base-Base interactions energy: -469.301 where: short stacking energy: -190.356 Base-Backbone interact. energy: -2.391 local terms energy: -193.688701 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -628.528545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.528545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.697789 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.552 local terms energy: -199.382111 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -44.691 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -586.583744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207955 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -199.808 Base-Backbone interact. energy: -1.182 local terms energy: -189.030065 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.255 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -436.284777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.628204 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.098 local terms energy: -164.924956 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.201 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -406.271329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.833567 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -123.870 Base-Backbone interact. energy: -2.081 local terms energy: -146.846737 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.411 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -440.712760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.339617 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -121.560 Base-Backbone interact. energy: 0.109 local terms energy: -169.648463 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.757 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -362.018334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.018334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149258 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -98.300 Base-Backbone interact. energy: -1.194 local terms energy: -140.704969 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -375.634911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.634911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698789 (E_RNA) where: Base-Base interactions energy: -225.123 where: short stacking energy: -108.733 Base-Backbone interact. energy: -0.344 local terms energy: -150.232021 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -720.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.072396 (E_RNA) where: Base-Base interactions energy: -489.197 where: short stacking energy: -212.691 Base-Backbone interact. energy: -0.494 local terms energy: -231.381188 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -679.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.420704 (E_RNA) where: Base-Base interactions energy: -460.513 where: short stacking energy: -202.613 Base-Backbone interact. energy: -2.151 local terms energy: -216.756745 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -658.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.950340 (E_RNA) where: Base-Base interactions energy: -451.255 where: short stacking energy: -185.572 Base-Backbone interact. energy: -0.473 local terms energy: -207.222300 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -50.984 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -626.802202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.802202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.108654 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -189.685 Base-Backbone interact. energy: 2.452 local terms energy: -195.152889 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -590.517910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739930 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -198.925 Base-Backbone interact. energy: -0.333 local terms energy: -211.294665 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -459.011052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.011052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.070604 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.415 local terms energy: -166.420734 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -38.023 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: 443 Temperature: 1.200000 Total energy: -451.070246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.631949 (E_RNA) where: Base-Base interactions energy: -277.133 where: short stacking energy: -127.282 Base-Backbone interact. energy: -2.658 local terms energy: -171.841565 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -30.661 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -393.169580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.169580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.512126 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -97.933 Base-Backbone interact. energy: -1.072 local terms energy: -172.966642 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -389.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590300 (E_RNA) where: Base-Base interactions energy: -212.028 where: short stacking energy: -113.203 Base-Backbone interact. energy: 0.560 local terms energy: -178.122777 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -25.386 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -381.660639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.650238 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.778 local terms energy: -140.405369 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -25.405 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -717.561339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.561339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.873707 (E_RNA) where: Base-Base interactions energy: -489.889 where: short stacking energy: -224.260 Base-Backbone interact. energy: -1.975 local terms energy: -226.010295 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -59.128 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -684.804200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.804200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.979505 (E_RNA) where: Base-Base interactions energy: -470.599 where: short stacking energy: -214.028 Base-Backbone interact. energy: -2.837 local terms energy: -211.542756 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -56.344 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -649.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.929419 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.477 local terms energy: -201.470913 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -633.589131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.589131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.690357 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -181.842 Base-Backbone interact. energy: -0.578 local terms energy: -202.255945 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -43.925 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -577.644175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862557 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.986 local terms energy: -199.594372 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -456.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652790 (E_RNA) where: Base-Base interactions energy: -282.937 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.493 local terms energy: -173.223396 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -448.041365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.041365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.157561 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.351 local terms energy: -165.200745 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -365.234497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.234497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570894 (E_RNA) where: Base-Base interactions energy: -227.415 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.249 local terms energy: -137.906826 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -352.783720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.819610 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.825 local terms energy: -116.801551 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -7.799 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -357.334802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.449772 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -96.523 Base-Backbone interact. energy: -1.335 local terms energy: -135.875645 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -717.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.514585 (E_RNA) where: Base-Base interactions energy: -500.715 where: short stacking energy: -219.685 Base-Backbone interact. energy: 0.738 local terms energy: -217.537861 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -63.345 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -690.966845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.966845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.049493 (E_RNA) where: Base-Base interactions energy: -462.445 where: short stacking energy: -198.215 Base-Backbone interact. energy: -2.056 local terms energy: -226.547963 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -55.783 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -634.652904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.652904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.778524 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -196.209 Base-Backbone interact. energy: -1.373 local terms energy: -196.064218 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.997 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: 445 Temperature: 1.050000 Total energy: -639.346468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.346468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.601957 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -195.369 Base-Backbone interact. energy: -0.606 local terms energy: -205.190819 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -602.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151049 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -190.631 Base-Backbone interact. energy: -1.727 local terms energy: -212.586341 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -63.158 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -501.050013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295212 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -163.452 Base-Backbone interact. energy: -1.049 local terms energy: -195.144488 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -437.971305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.971305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.256385 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -136.663 Base-Backbone interact. energy: 1.427 local terms energy: -155.164384 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -24.998 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: 445 Temperature: 1.250000 Total energy: -409.146801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.146801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.433066 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.889 local terms energy: -147.124048 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -358.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.067443 (E_RNA) where: Base-Base interactions energy: -216.549 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.297 local terms energy: -142.221166 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -9.383 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -368.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.559504 (E_RNA) where: Base-Base interactions energy: -229.248 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.436 local terms energy: -139.875641 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -21.389 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -717.294780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.294780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.715924 (E_RNA) where: Base-Base interactions energy: -493.628 where: short stacking energy: -208.949 Base-Backbone interact. energy: -2.027 local terms energy: -222.061285 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -58.467 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -687.786448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.786448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.882278 (E_RNA) where: Base-Base interactions energy: -473.328 where: short stacking energy: -195.596 Base-Backbone interact. energy: -1.206 local terms energy: -213.348271 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -647.527515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.527515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.585689 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -194.829 Base-Backbone interact. energy: 0.419 local terms energy: -194.622122 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -48.107 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: 446 Temperature: 1.050000 Total energy: -630.813527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.008096 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -192.218 Base-Backbone interact. energy: 0.796 local terms energy: -203.901120 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.505968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557400 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -177.794 Base-Backbone interact. energy: -1.738 local terms energy: -196.577491 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.088 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -469.760196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.760196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.034759 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.815 local terms energy: -169.440867 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.041 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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -453.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661793 (E_RNA) where: Base-Base interactions energy: -285.562 where: short stacking energy: -132.342 Base-Backbone interact. energy: 0.706 local terms energy: -169.805953 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -28.967 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -410.852469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.852469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.110870 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -109.676 Base-Backbone interact. energy: 1.679 local terms energy: -170.608996 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -22.041 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -359.349581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.349581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.651063 (E_RNA) where: Base-Base interactions energy: -204.467 where: short stacking energy: -96.193 Base-Backbone interact. energy: 0.015 local terms energy: -155.198236 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -16.775 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -347.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.048595 (E_RNA) where: Base-Base interactions energy: -224.736 where: short stacking energy: -98.604 Base-Backbone interact. energy: -1.420 local terms energy: -121.892836 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -9.094 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -718.797770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.797770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.997584 (E_RNA) where: Base-Base interactions energy: -509.828 where: short stacking energy: -209.718 Base-Backbone interact. energy: -2.286 local terms energy: -206.883548 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -52.201 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -691.418543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.418543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.540340 (E_RNA) where: Base-Base interactions energy: -479.690 where: short stacking energy: -205.230 Base-Backbone interact. energy: -2.064 local terms energy: -209.786461 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -632.121732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.121732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259382 (E_RNA) where: Base-Base interactions energy: -450.585 where: short stacking energy: -191.494 Base-Backbone interact. energy: 4.982 local terms energy: -186.656214 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -41.677 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -575.107552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308934 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.401 local terms energy: -199.822471 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -49.610 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: 447 Temperature: 1.100000 Total energy: -597.195592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292156 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -177.497 Base-Backbone interact. energy: -1.415 local terms energy: -209.199621 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -46.746 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -462.160008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.267403 (E_RNA) where: Base-Base interactions energy: -278.136 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.467 local terms energy: -183.664029 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -30.409 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -456.058640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209664 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -146.478 Base-Backbone interact. energy: 4.292 local terms energy: -154.744696 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -412.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.513953 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -125.877 Base-Backbone interact. energy: 0.059 local terms energy: -157.735795 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -366.697650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007287 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.891 local terms energy: -146.288251 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -341.958440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.760413 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -96.554 Base-Backbone interact. energy: 1.045 local terms energy: -135.998117 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -708.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.946843 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -197.231 Base-Backbone interact. energy: -1.477 local terms energy: -227.376233 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -54.854 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -680.055658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.055658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.353613 (E_RNA) where: Base-Base interactions energy: -465.407 where: short stacking energy: -191.324 Base-Backbone interact. energy: -0.453 local terms energy: -214.494047 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -52.401 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -624.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349461 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -182.227 Base-Backbone interact. energy: 1.595 local terms energy: -213.599531 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -45.556 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -600.258747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433929 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -194.105 Base-Backbone interact. energy: -0.225 local terms energy: -202.396197 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -52.945 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: 448 Temperature: 1.100000 Total energy: -602.462791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636915 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -177.142 Base-Backbone interact. energy: -1.321 local terms energy: -184.295657 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -458.023099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.023099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.580690 (E_RNA) where: Base-Base interactions energy: -274.883 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.361 local terms energy: -183.336772 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -390.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182298 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -119.366 Base-Backbone interact. energy: -1.086 local terms energy: -131.175265 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -17.880 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -454.626294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.626294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.849933 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -135.247 Base-Backbone interact. energy: 0.541 local terms energy: -177.860526 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -34.149 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -362.156513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200488 (E_RNA) where: Base-Base interactions energy: -203.407 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.701 local terms energy: -163.092437 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -352.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.702563 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -95.885 Base-Backbone interact. energy: 2.526 local terms energy: -138.851068 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -734.242960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.242960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.602345 (E_RNA) where: Base-Base interactions energy: -508.956 where: short stacking energy: -221.798 Base-Backbone interact. energy: -1.505 local terms energy: -224.141353 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -651.250570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.250570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.639533 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -187.241 Base-Backbone interact. energy: -2.165 local terms energy: -211.799484 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -44.234 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -686.057696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.057696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.093851 (E_RNA) where: Base-Base interactions energy: -473.547 where: short stacking energy: -209.910 Base-Backbone interact. energy: -1.040 local terms energy: -211.506588 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -635.602242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.602242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.828755 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -195.526 Base-Backbone interact. energy: -1.066 local terms energy: -196.202617 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -47.208 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -581.260401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438178 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.407 local terms energy: -210.325500 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -489.410338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533548 (E_RNA) where: Base-Base interactions energy: -312.031 where: short stacking energy: -143.008 Base-Backbone interact. energy: -2.109 local terms energy: -176.394025 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.123 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -414.146676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.146676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.077333 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -123.042 Base-Backbone interact. energy: 1.638 local terms energy: -168.616120 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.931 (S_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: -477.175590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.175590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363724 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.886 local terms energy: -163.623174 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -351.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685337 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.241 local terms energy: -140.701972 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -12.109 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -363.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378290 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -99.254 Base-Backbone interact. energy: -1.652 local terms energy: -146.059801 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -11.556 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -722.350441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.350441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.725170 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -215.411 Base-Backbone interact. energy: -1.857 local terms energy: -237.217766 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -62.504 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -652.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.202414 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -187.838 Base-Backbone interact. energy: -3.048 local terms energy: -213.045734 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -49.810 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -700.410706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.436869 (E_RNA) where: Base-Base interactions energy: -482.552 where: short stacking energy: -204.929 Base-Backbone interact. energy: -1.833 local terms energy: -216.051865 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -57.354 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: 450 Temperature: 1.050000 Total energy: -632.572500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.572500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.698452 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -186.074 Base-Backbone interact. energy: -1.397 local terms energy: -200.393188 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -51.483 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -540.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192714 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.877 local terms energy: -197.220959 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -51.323 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -473.931501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.394731 (E_RNA) where: Base-Base interactions energy: -300.913 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.799 local terms energy: -172.682709 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -32.142 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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -441.838173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.838173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.141904 (E_RNA) where: Base-Base interactions energy: -276.787 where: short stacking energy: -128.137 Base-Backbone interact. energy: 0.590 local terms energy: -165.944857 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -27.350 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: 450 Temperature: 1.250000 Total energy: -384.403132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.525320 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -121.433 Base-Backbone interact. energy: 1.178 local terms energy: -157.133560 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -29.285 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -368.709793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.709793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.103002 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.664 local terms energy: -145.350823 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -24.217 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -365.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.596641 (E_RNA) where: Base-Base interactions energy: -223.504 where: short stacking energy: -102.340 Base-Backbone interact. energy: 2.330 local terms energy: -144.422467 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -703.931522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.931522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.194118 (E_RNA) where: Base-Base interactions energy: -480.518 where: short stacking energy: -211.787 Base-Backbone interact. energy: -2.785 local terms energy: -220.891901 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -648.160996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.160996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.255505 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -198.582 Base-Backbone interact. energy: -2.422 local terms energy: -222.905467 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -49.232 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -685.596129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.596129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.618803 (E_RNA) where: Base-Base interactions energy: -464.213 where: short stacking energy: -203.896 Base-Backbone interact. energy: -1.805 local terms energy: -219.600752 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -54.521 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: 451 Temperature: 1.050000 Total energy: -638.099133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.099133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.253421 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -196.172 Base-Backbone interact. energy: -0.479 local terms energy: -201.324908 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -531.683648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087942 (E_RNA) where: Base-Base interactions energy: -347.402 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.369 local terms energy: -184.316872 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.525 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -514.340627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.340627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425600 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.646 local terms energy: -184.509981 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -423.852833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.076898 (E_RNA) where: Base-Base interactions energy: -255.773 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.493 local terms energy: -167.811338 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -35.589 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -399.245124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.430826 (E_RNA) where: Base-Base interactions energy: -237.834 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.218 local terms energy: -161.378732 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -390.485022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.485022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.674879 (E_RNA) where: Base-Base interactions energy: -236.363 where: short stacking energy: -128.019 Base-Backbone interact. energy: 1.324 local terms energy: -155.635936 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -360.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.563960 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.939 local terms energy: -146.280143 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -21.132 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -727.953354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.953354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.285773 (E_RNA) where: Base-Base interactions energy: -504.737 where: short stacking energy: -211.427 Base-Backbone interact. energy: -2.173 local terms energy: -221.375525 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -59.659 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -654.818408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.852962 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -191.094 Base-Backbone interact. energy: -0.835 local terms energy: -205.962060 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -684.215954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.419637 (E_RNA) where: Base-Base interactions energy: -472.301 where: short stacking energy: -218.742 Base-Backbone interact. energy: -1.371 local terms energy: -210.748289 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -58.029 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -633.171252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.171252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.171366 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -173.008 Base-Backbone interact. energy: -2.159 local terms energy: -203.709221 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -549.654647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702418 (E_RNA) where: Base-Base interactions energy: -363.035 where: short stacking energy: -169.311 Base-Backbone interact. energy: 0.221 local terms energy: -186.888923 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -480.510845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841437 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -148.671 Base-Backbone interact. energy: 1.658 local terms energy: -166.702127 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -33.139 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -430.477926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.993277 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -141.573 Base-Backbone interact. energy: 2.708 local terms energy: -171.634247 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -439.587023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.011210 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.611 local terms energy: -185.675763 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -34.614 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -344.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352534 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -84.255 Base-Backbone interact. energy: -1.708 local terms energy: -156.950884 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -17.572 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -354.428483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.428483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529004 (E_RNA) where: Base-Base interactions energy: -200.945 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.592 local terms energy: -152.992591 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -713.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.324734 (E_RNA) where: Base-Base interactions energy: -489.746 where: short stacking energy: -199.083 Base-Backbone interact. energy: -1.397 local terms energy: -223.182096 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -63.061 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -693.268248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.281233 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -216.922 Base-Backbone interact. energy: -1.957 local terms energy: -208.515262 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -650.037684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.082405 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -200.706 Base-Backbone interact. energy: -1.293 local terms energy: -199.387611 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.108 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: 453 Temperature: 1.050000 Total energy: -658.024275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.024275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.243689 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -209.883 Base-Backbone interact. energy: -0.122 local terms energy: -204.659030 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -55.842 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: 453 Temperature: 1.100000 Total energy: -534.020446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.020446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232059 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.677 local terms energy: -187.253446 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -475.362068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049567 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -135.339 Base-Backbone interact. energy: 0.399 local terms energy: -186.846080 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.687 (S_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: 453 Temperature: 1.200000 Total energy: -438.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617518 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -134.367 Base-Backbone interact. energy: -1.766 local terms energy: -158.269096 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -27.830 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -420.478465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.478465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.934049 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.300 local terms energy: -164.520687 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -32.885 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -389.035045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.035045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192081 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -93.071 Base-Backbone interact. energy: 1.651 local terms energy: -146.449818 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -347.725110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.725110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924190 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -99.086 Base-Backbone interact. energy: -1.146 local terms energy: -145.760515 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -725.154163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.154163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.408347 (E_RNA) where: Base-Base interactions energy: -500.925 where: short stacking energy: -216.614 Base-Backbone interact. energy: -2.171 local terms energy: -222.313288 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -695.131776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.131776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.375410 (E_RNA) where: Base-Base interactions energy: -486.622 where: short stacking energy: -214.196 Base-Backbone interact. energy: 0.317 local terms energy: -209.069919 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -652.077964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.077964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.257098 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -179.907 Base-Backbone interact. energy: -0.729 local terms energy: -212.729458 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -623.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.259246 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.988 local terms energy: -196.886579 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -570.740973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254899 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.271 local terms energy: -208.260378 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -49.149 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -512.225677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.225677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.327504 (E_RNA) where: Base-Base interactions energy: -326.808 where: short stacking energy: -173.127 Base-Backbone interact. energy: -1.246 local terms energy: -184.273694 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -430.495110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.495110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767053 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -126.295 Base-Backbone interact. energy: 2.963 local terms energy: -183.573017 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -35.294 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -397.943555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.271002 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.010 local terms energy: -160.908933 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -22.979 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -371.771638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831861 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -101.358 Base-Backbone interact. energy: -1.432 local terms energy: -157.732814 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -21.332 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -351.125487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.446987 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -96.205 Base-Backbone interact. energy: 0.363 local terms energy: -117.170132 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.314 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: 455 Temperature: 0.900000 Total energy: -723.865671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.865671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.985093 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -217.213 Base-Backbone interact. energy: -1.399 local terms energy: -219.508279 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -61.051 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -687.439647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.439647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906412 (E_RNA) where: Base-Base interactions energy: -480.945 where: short stacking energy: -203.406 Base-Backbone interact. energy: -1.728 local terms energy: -205.233114 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -55.250 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -649.544778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.544778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.097249 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -191.479 Base-Backbone interact. energy: -0.653 local terms energy: -206.017936 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -618.982839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.982839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010747 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -188.418 Base-Backbone interact. energy: -0.015 local terms energy: -233.898296 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -595.286554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.294756 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -176.407 Base-Backbone interact. energy: 0.744 local terms energy: -189.615539 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -493.398471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274795 (E_RNA) where: Base-Base interactions energy: -316.032 where: short stacking energy: -149.516 Base-Backbone interact. energy: -1.067 local terms energy: -177.175815 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -38.350 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -465.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.947171 (E_RNA) where: Base-Base interactions energy: -294.204 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.758 local terms energy: -170.985657 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -415.985784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.985784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849418 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -112.787 Base-Backbone interact. energy: 1.739 local terms energy: -168.851670 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.864 (S_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: 455 Temperature: 1.300000 Total energy: -394.500408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245501 (E_RNA) where: Base-Base interactions energy: -246.443 where: short stacking energy: -117.734 Base-Backbone interact. energy: 6.423 local terms energy: -155.225455 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -28.007 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -370.477031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605355 (E_RNA) where: Base-Base interactions energy: -225.323 where: short stacking energy: -104.346 Base-Backbone interact. energy: 1.166 local terms energy: -147.449230 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 1.128 (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: 456 Temperature: 0.900000 Total energy: -719.063163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.188925 (E_RNA) where: Base-Base interactions energy: -490.327 where: short stacking energy: -212.821 Base-Backbone interact. energy: -2.478 local terms energy: -226.384580 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -700.884309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.936659 (E_RNA) where: Base-Base interactions energy: -475.936 where: short stacking energy: -196.444 Base-Backbone interact. energy: -0.609 local terms energy: -224.390864 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -646.730179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.737080 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.967 local terms energy: -213.337816 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -44.919 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -604.986119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230967 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -199.449 Base-Backbone interact. energy: -0.591 local terms energy: -202.610368 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.481430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.481430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518017 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -176.170 Base-Backbone interact. energy: -0.483 local terms energy: -174.078770 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -473.355401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.355401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.598908 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -146.358 Base-Backbone interact. energy: -1.211 local terms energy: -157.546599 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -29.241 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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -398.162407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.162407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.710630 (E_RNA) where: Base-Base interactions energy: -252.352 where: short stacking energy: -111.294 Base-Backbone interact. energy: -2.176 local terms energy: -144.182403 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -18.730 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: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -417.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.026602 (E_RNA) where: Base-Base interactions energy: -254.489 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.775 local terms energy: -162.762055 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -25.258 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -414.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.502101 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.562 local terms energy: -146.671083 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -362.865695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.865695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893799 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -114.663 Base-Backbone interact. energy: 0.856 local terms energy: -126.972191 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -716.923515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.923515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.331225 (E_RNA) where: Base-Base interactions energy: -485.742 where: short stacking energy: -210.454 Base-Backbone interact. energy: -2.200 local terms energy: -229.389345 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -705.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.673843 (E_RNA) where: Base-Base interactions energy: -477.128 where: short stacking energy: -202.418 Base-Backbone interact. energy: -1.281 local terms energy: -227.264743 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -56.342 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -636.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.000660 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -192.499 Base-Backbone interact. energy: -1.820 local terms energy: -205.167751 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -45.451 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -604.058066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.058066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227210 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -196.296 Base-Backbone interact. energy: -0.929 local terms energy: -210.468412 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -57.000 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -577.281248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395881 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -148.244 Base-Backbone interact. energy: -2.757 local terms energy: -202.377540 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -479.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293605 (E_RNA) where: Base-Base interactions energy: -296.206 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.193 local terms energy: -182.894457 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -430.854691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.854691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.114934 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.921 local terms energy: -144.113663 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -22.681 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -410.752478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.752478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.830927 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -111.163 Base-Backbone interact. energy: 0.006 local terms energy: -147.796167 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -367.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921647 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.497 local terms energy: -165.403702 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -20.951 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -371.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015316 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.817 local terms energy: -133.670526 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -19.163 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -708.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.662514 (E_RNA) where: Base-Base interactions energy: -479.930 where: short stacking energy: -212.733 Base-Backbone interact. energy: -1.372 local terms energy: -227.360203 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -59.770 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -701.038626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.038626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.055562 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.480 local terms energy: -213.104644 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -59.673 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -624.707189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.772044 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -184.872 Base-Backbone interact. energy: -1.439 local terms energy: -216.519528 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -621.768900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.768900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.833516 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -210.039 Base-Backbone interact. energy: -0.059 local terms energy: -220.162825 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -57.887 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -565.025026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620038 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -164.177 Base-Backbone interact. energy: -2.567 local terms energy: -202.441800 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -33.929 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -483.264284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.264284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536530 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -144.028 Base-Backbone interact. energy: 0.330 local terms energy: -193.057328 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -430.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.588125 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -114.261 Base-Backbone interact. energy: -1.145 local terms energy: -159.387558 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -18.273 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: 458 Temperature: 1.250000 Total energy: -414.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.602271 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.246 local terms energy: -151.480939 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -376.882651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.882651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.137142 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.545 local terms energy: -159.248621 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -22.537 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -391.924248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.924248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.419209 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.988 local terms energy: -132.670897 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -21.477 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -712.225264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.225264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.567783 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -216.037 Base-Backbone interact. energy: -2.021 local terms energy: -227.737102 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -57.537 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -675.464562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.464562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.523089 (E_RNA) where: Base-Base interactions energy: -457.927 where: short stacking energy: -196.933 Base-Backbone interact. energy: -1.632 local terms energy: -215.963877 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -58.283 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -639.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897230 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -200.507 Base-Backbone interact. energy: 2.173 local terms energy: -213.372522 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -54.372 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -598.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652902 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.248 local terms energy: -211.625642 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -566.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949455 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.320 local terms energy: -183.210131 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -39.174 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -483.464859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.791311 (E_RNA) where: Base-Base interactions energy: -304.172 where: short stacking energy: -142.053 Base-Backbone interact. energy: 1.378 local terms energy: -180.997735 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -35.319 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -431.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.076295 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -118.962 Base-Backbone interact. energy: -2.151 local terms energy: -161.174840 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -17.687 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -439.230708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.550732 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.689 local terms energy: -171.432646 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -38.832 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -392.176922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.176922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977445 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -127.254 Base-Backbone interact. energy: 0.386 local terms energy: -176.109353 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -343.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724060 (E_RNA) where: Base-Base interactions energy: -207.408 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.292 local terms energy: -136.024562 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -13.402 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: 460 Temperature: 0.900000 Total energy: -716.736720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.736720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.132630 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -207.123 Base-Backbone interact. energy: -0.025 local terms energy: -223.372125 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -65.956 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -680.234576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.234576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.880116 (E_RNA) where: Base-Base interactions energy: -456.858 where: short stacking energy: -204.777 Base-Backbone interact. energy: -2.413 local terms energy: -221.609534 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -61.051 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -641.568693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.568693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.596958 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -178.076 Base-Backbone interact. energy: -2.741 local terms energy: -199.393481 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -620.722188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.722188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.090104 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -191.713 Base-Backbone interact. energy: -0.597 local terms energy: -224.764981 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -61.254 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: 460 Temperature: 1.100000 Total energy: -580.947002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985750 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -168.811 Base-Backbone interact. energy: 0.042 local terms energy: -196.150203 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -465.084209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.475521 (E_RNA) where: Base-Base interactions energy: -282.404 where: short stacking energy: -149.437 Base-Backbone interact. energy: 0.477 local terms energy: -183.548934 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -37.095 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -446.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610374 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -135.332 Base-Backbone interact. energy: 0.312 local terms energy: -175.580149 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -34.580 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -425.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.162984 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -108.495 Base-Backbone interact. energy: 2.048 local terms energy: -163.757990 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -14.686 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: 460 Temperature: 1.300000 Total energy: -354.859153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776099 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.470 local terms energy: -148.282505 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -16.609 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -345.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344922 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.170 local terms energy: -152.981510 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -718.743614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.168834 (E_RNA) where: Base-Base interactions energy: -490.974 where: short stacking energy: -223.536 Base-Backbone interact. energy: -1.651 local terms energy: -226.544383 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -59.514 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -688.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.928858 (E_RNA) where: Base-Base interactions energy: -460.512 where: short stacking energy: -203.668 Base-Backbone interact. energy: -0.722 local terms energy: -227.694824 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -60.408 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -660.659588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.659588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.746920 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -188.277 Base-Backbone interact. energy: -1.206 local terms energy: -207.738471 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.244842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759780 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -180.382 Base-Backbone interact. energy: -1.229 local terms energy: -215.663368 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -51.417 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -575.694908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980600 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -174.568 Base-Backbone interact. energy: -2.026 local terms energy: -177.448259 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.969 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -435.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.977510 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -134.179 Base-Backbone interact. energy: 0.171 local terms energy: -176.080623 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -32.091 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -455.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.117145 (E_RNA) where: Base-Base interactions energy: -300.768 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.929 local terms energy: -154.420747 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -28.243 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -416.005239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.386697 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -128.458 Base-Backbone interact. energy: -3.070 local terms energy: -140.711333 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -379.969483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371664 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -111.221 Base-Backbone interact. energy: 3.975 local terms energy: -143.142476 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -18.774 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -355.917814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.917814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501869 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.081 local terms energy: -151.178009 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -18.175 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: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -709.150430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.150430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.174430 (E_RNA) where: Base-Base interactions energy: -496.603 where: short stacking energy: -204.208 Base-Backbone interact. energy: -1.524 local terms energy: -211.046961 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -50.140 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -701.816338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.816338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.465811 (E_RNA) where: Base-Base interactions energy: -474.984 where: short stacking energy: -201.171 Base-Backbone interact. energy: -1.960 local terms energy: -225.521713 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -651.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.645305 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -183.912 Base-Backbone interact. energy: -1.108 local terms energy: -211.820618 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -52.046 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -580.787149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963070 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.740 local terms energy: -197.271507 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.063505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114899 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -158.368 Base-Backbone interact. energy: -4.091 local terms energy: -195.941211 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -37.095 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -451.802258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617259 (E_RNA) where: Base-Base interactions energy: -285.592 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.954 local terms energy: -166.071617 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -38.754 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -438.334266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520211 (E_RNA) where: Base-Base interactions energy: -282.486 where: short stacking energy: -114.166 Base-Backbone interact. energy: -2.294 local terms energy: -153.739613 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -19.806 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -433.857046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.889947 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.718 local terms energy: -159.530140 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -25.066 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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -331.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751338 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.963 local terms energy: -150.367048 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.783 (S_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: 462 Temperature: 1.350000 Total energy: -342.632472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.632472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.698304 (E_RNA) where: Base-Base interactions energy: -202.422 where: short stacking energy: -94.495 Base-Backbone interact. energy: 0.760 local terms energy: -141.036052 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -8.471 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -717.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.543749 (E_RNA) where: Base-Base interactions energy: -498.457 where: short stacking energy: -207.730 Base-Backbone interact. energy: -1.604 local terms energy: -217.483282 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -716.705075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.518755 (E_RNA) where: Base-Base interactions energy: -485.374 where: short stacking energy: -201.551 Base-Backbone interact. energy: -3.056 local terms energy: -229.088015 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 0.814 (S_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: 463 Temperature: 1.000000 Total energy: -647.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287501 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -197.195 Base-Backbone interact. energy: -0.729 local terms energy: -210.982179 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -595.304399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995851 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -189.784 Base-Backbone interact. energy: -1.054 local terms energy: -193.055407 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.297 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -590.626715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821015 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.650 local terms energy: -206.250077 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -503.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025753 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.843 local terms energy: -177.124027 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -30.819 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -430.346132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.346132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.837799 (E_RNA) where: Base-Base interactions energy: -271.879 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.675 local terms energy: -158.284401 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.714 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -432.459295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.459295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.548319 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.405 local terms energy: -152.504884 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -32.389 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -380.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.834858 (E_RNA) where: Base-Base interactions energy: -238.281 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.620 local terms energy: -141.933157 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -28.806 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -300.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.458564 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -68.938 Base-Backbone interact. energy: 4.198 local terms energy: -143.253957 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -741.176319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.176319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.379705 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -213.795 Base-Backbone interact. energy: -2.364 local terms energy: -225.930350 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -62.458 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -708.209297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.209297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.405105 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -207.268 Base-Backbone interact. energy: -1.990 local terms energy: -222.443338 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -654.751933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.751933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.826005 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -198.148 Base-Backbone interact. energy: -1.405 local terms energy: -211.002889 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -48.890 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -587.681667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891687 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -193.806 Base-Backbone interact. energy: -0.277 local terms energy: -198.895552 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -42.865 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -534.680447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979325 (E_RNA) where: Base-Base interactions energy: -344.994 where: short stacking energy: -156.446 Base-Backbone interact. energy: -1.386 local terms energy: -188.599073 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -555.317487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347793 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -140.078 Base-Backbone interact. energy: 3.205 local terms energy: -191.731669 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -38.759 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -461.032226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.246446 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.448 local terms energy: -151.126527 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -424.690647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.690647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487041 (E_RNA) where: Base-Base interactions energy: -238.801 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.482 local terms energy: -186.204663 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -30.153 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -395.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.967071 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.519 local terms energy: -152.046694 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -29.227 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -290.725209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.275627 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.909 local terms energy: -131.981674 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -726.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.255981 (E_RNA) where: Base-Base interactions energy: -501.104 where: short stacking energy: -207.283 Base-Backbone interact. energy: -0.983 local terms energy: -224.169187 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -697.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.748962 (E_RNA) where: Base-Base interactions energy: -473.035 where: short stacking energy: -200.957 Base-Backbone interact. energy: 0.244 local terms energy: -224.958359 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -59.407 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -668.715156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.715156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.753808 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -206.345 Base-Backbone interact. energy: -0.300 local terms energy: -223.534276 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -555.782462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848939 (E_RNA) where: Base-Base interactions energy: -344.505 where: short stacking energy: -167.669 Base-Backbone interact. energy: -1.566 local terms energy: -209.777905 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -531.579483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.579483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346501 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -151.833 Base-Backbone interact. energy: -3.017 local terms energy: -185.860928 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -563.744980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794112 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -155.436 Base-Backbone interact. energy: -3.060 local terms energy: -181.401556 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -453.048241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.539066 (E_RNA) where: Base-Base interactions energy: -289.513 where: short stacking energy: -133.995 Base-Backbone interact. energy: 0.002 local terms energy: -164.028131 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -35.170 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -411.905175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.063398 (E_RNA) where: Base-Base interactions energy: -234.402 where: short stacking energy: -103.696 Base-Backbone interact. energy: 0.286 local terms energy: -177.947762 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -377.934990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.118470 (E_RNA) where: Base-Base interactions energy: -237.890 where: short stacking energy: -99.735 Base-Backbone interact. energy: 0.035 local terms energy: -140.262866 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -12.891 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: 465 Temperature: 1.350000 Total energy: -300.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.243406 (E_RNA) where: Base-Base interactions energy: -171.660 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.469 local terms energy: -129.114419 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -719.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.683643 (E_RNA) where: Base-Base interactions energy: -480.393 where: short stacking energy: -218.900 Base-Backbone interact. energy: -3.257 local terms energy: -236.033032 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -61.376 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -732.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.411646 (E_RNA) where: Base-Base interactions energy: -503.753 where: short stacking energy: -216.239 Base-Backbone interact. energy: -3.186 local terms energy: -225.471861 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -668.884543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.884543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.030878 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -206.676 Base-Backbone interact. energy: -1.068 local terms energy: -207.228611 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -574.003632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465099 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -185.922 Base-Backbone interact. energy: -1.209 local terms energy: -198.005714 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.339268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636189 (E_RNA) where: Base-Base interactions energy: -390.698 where: short stacking energy: -160.549 Base-Backbone interact. energy: 1.261 local terms energy: -183.199506 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -516.628368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.628368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831130 (E_RNA) where: Base-Base interactions energy: -335.056 where: short stacking energy: -144.463 Base-Backbone interact. energy: -3.189 local terms energy: -178.586796 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -462.472005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.472005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651610 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -143.420 Base-Backbone interact. energy: 2.132 local terms energy: -173.922753 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -39.959 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: 466 Temperature: 1.250000 Total energy: -384.739618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.739618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.899031 (E_RNA) where: Base-Base interactions energy: -225.496 where: short stacking energy: -116.160 Base-Backbone interact. energy: -1.201 local terms energy: -158.201642 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -25.549 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -374.344890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.344890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.450786 (E_RNA) where: Base-Base interactions energy: -216.431 where: short stacking energy: -94.040 Base-Backbone interact. energy: 0.876 local terms energy: -158.896145 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -14.373 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: 466 Temperature: 1.350000 Total energy: -345.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541767 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -96.331 Base-Backbone interact. energy: 0.330 local terms energy: -134.632857 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.347 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -712.621267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.621267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.662161 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -206.438 Base-Backbone interact. energy: -1.939 local terms energy: -227.006663 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -61.114 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -685.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146841 (E_RNA) where: Base-Base interactions energy: -464.272 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.681 local terms energy: -220.193850 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -683.309109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.309109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.535660 (E_RNA) where: Base-Base interactions energy: -459.505 where: short stacking energy: -214.148 Base-Backbone interact. energy: -1.384 local terms energy: -222.647170 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -609.541322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570009 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -182.579 Base-Backbone interact. energy: -1.217 local terms energy: -194.034197 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.521463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.664357 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -197.694 Base-Backbone interact. energy: -1.287 local terms energy: -186.114985 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -54.416 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -530.748312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.924806 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -150.916 Base-Backbone interact. energy: -3.082 local terms energy: -171.885288 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -26.934 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -454.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196604 (E_RNA) where: Base-Base interactions energy: -272.755 where: short stacking energy: -137.350 Base-Backbone interact. energy: -1.048 local terms energy: -180.393448 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -43.266 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -372.531989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.694593 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.704 local terms energy: -153.373100 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -388.570705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.570705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740762 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -114.184 Base-Backbone interact. energy: 2.230 local terms energy: -154.507917 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -22.661 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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -329.596873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.596873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.890859 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -96.033 Base-Backbone interact. energy: 1.272 local terms energy: -136.568841 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -717.293268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.293268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.752609 (E_RNA) where: Base-Base interactions energy: -492.684 where: short stacking energy: -224.340 Base-Backbone interact. energy: 0.965 local terms energy: -226.033691 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -61.938 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -672.189119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.189119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.337196 (E_RNA) where: Base-Base interactions energy: -456.293 where: short stacking energy: -208.027 Base-Backbone interact. energy: -0.863 local terms energy: -215.180975 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -56.576 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -670.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.493662 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -200.405 Base-Backbone interact. energy: 0.139 local terms energy: -218.542413 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -613.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449632 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -186.333 Base-Backbone interact. energy: 3.693 local terms energy: -202.878070 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.260606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503423 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -170.850 Base-Backbone interact. energy: -1.175 local terms energy: -200.500217 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -538.716857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.716857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969376 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -161.371 Base-Backbone interact. energy: -1.090 local terms energy: -171.880664 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -37.019 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -441.870832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.870832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.234614 (E_RNA) where: Base-Base interactions energy: -272.158 where: short stacking energy: -127.249 Base-Backbone interact. energy: -1.038 local terms energy: -169.037910 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.748 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -413.567095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.003905 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.636 local terms energy: -148.855294 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -18.545 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -358.414047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.913170 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.625 local terms energy: -152.560620 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -371.502357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833374 (E_RNA) where: Base-Base interactions energy: -223.833 where: short stacking energy: -105.148 Base-Backbone interact. energy: -1.230 local terms energy: -146.770491 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -17.086 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -725.441110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.441110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540952 (E_RNA) where: Base-Base interactions energy: -491.247 where: short stacking energy: -228.578 Base-Backbone interact. energy: -2.355 local terms energy: -231.938285 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -681.103146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.103146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.566218 (E_RNA) where: Base-Base interactions energy: -457.722 where: short stacking energy: -197.443 Base-Backbone interact. energy: -0.842 local terms energy: -224.002295 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 1.463 (S_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: 469 Temperature: 1.000000 Total energy: -651.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.414454 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -192.971 Base-Backbone interact. energy: 2.177 local terms energy: -221.446714 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -51.483 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -613.392106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.392106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392106 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -171.863 Base-Backbone interact. energy: -2.832 local terms energy: -219.495858 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -605.542334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.994326 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.351 local terms energy: -202.971235 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -50.356 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -558.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013050 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -169.451 Base-Backbone interact. energy: -1.200 local terms energy: -162.089421 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -35.216 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -448.183638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.384246 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.830 local terms energy: -150.524878 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -26.118 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -387.855955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.290653 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -106.602 Base-Backbone interact. energy: -0.373 local terms energy: -145.953089 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -15.883 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -388.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666900 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -102.393 Base-Backbone interact. energy: 0.506 local terms energy: -145.262736 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -13.298 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -337.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156009 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.279 local terms energy: -133.304758 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -9.343 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) out arg RESULTS//1/AP5-d5f72442_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -709.209004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.209004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344183 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -223.209 Base-Backbone interact. energy: -1.155 local terms energy: -222.664588 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -64.445 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -688.756796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.756796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.191518 (E_RNA) where: Base-Base interactions energy: -469.430 where: short stacking energy: -219.068 Base-Backbone interact. energy: 1.897 local terms energy: -221.658382 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -62.097 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -657.365269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.365269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.446982 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -202.688 Base-Backbone interact. energy: 0.145 local terms energy: -214.163577 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -640.972157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.972157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.034931 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -172.989 Base-Backbone interact. energy: -1.497 local terms energy: -214.028576 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -587.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881948 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -177.275 Base-Backbone interact. energy: -1.156 local terms energy: -212.412921 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -533.744551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171364 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.616 local terms energy: -188.773732 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -36.726 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -468.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.586990 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -132.657 Base-Backbone interact. energy: -1.239 local terms energy: -171.507907 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.742 (S_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: 470 Temperature: 1.250000 Total energy: -389.350320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.350320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956070 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -113.097 Base-Backbone interact. energy: 0.543 local terms energy: -138.561095 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -375.943716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.104931 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.171 local terms energy: -153.070740 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -17.509 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -370.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886814 (E_RNA) where: Base-Base interactions energy: -237.351 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.627 local terms energy: -132.908256 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -16.997 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) DONE DONE DONE DONE DONE DONE DONE DONE