SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-683aec80/inputs/seq.fa: 1 curr_seq: _UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAACACUGUCUGGUAAAGAUGGCGCCAGGCUUCUUGCCUGGCGCUGGCAAUGCGGUCUCUCCGCAUUGCCAG 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.....)))..(((((((((.....)))))))))(((((((((((.....)))))))))))._ nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 25, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 44, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_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: 0.964286 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (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: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_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: 1.092857 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_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: 1.285714 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_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: 1.350000 Total energy: 865.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 865.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097299 (E_RNA) where: Base-Base interactions energy: -3.571 where: short stacking energy: -3.571 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1149.828 (S_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: -195.112179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944227 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -130.121 Base-Backbone interact. energy: -1.236 local terms energy: -184.705573 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 157.832 (S_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: 0.964286 Total energy: -60.125598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.125598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.266506 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.692 local terms energy: -191.247955 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 271.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -151.004377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.004377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.336457 (E_RNA) where: Base-Base interactions energy: -121.858 where: short stacking energy: -104.108 Base-Backbone interact. energy: -1.328 local terms energy: -164.149560 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 136.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: 4.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.394415 (E_RNA) where: Base-Base interactions energy: -96.253 where: short stacking energy: -85.442 Base-Backbone interact. energy: 0.433 local terms energy: -158.573732 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 259.197 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -205.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.179654 (E_RNA) where: Base-Base interactions energy: -144.084 where: short stacking energy: -87.936 Base-Backbone interact. energy: -1.590 local terms energy: -146.505691 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 86.646 (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: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -121.290301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.290301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.278932 (E_RNA) where: Base-Base interactions energy: -115.768 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.579 local terms energy: -128.932414 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 123.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -139.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657670 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -65.010 Base-Backbone interact. energy: -1.608 local terms energy: -125.876764 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 89.157 (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: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -101.596586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826039 (E_RNA) where: Base-Base interactions energy: -86.799 where: short stacking energy: -41.636 Base-Backbone interact. energy: 1.018 local terms energy: -105.044536 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: 9.637 Dist. restrs. and SS energy: 89.229 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -385.710240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806047 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.676 local terms energy: -186.151615 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 93.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -303.466938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.466938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662992 (E_RNA) where: Base-Base interactions energy: -182.186 where: short stacking energy: -128.655 Base-Backbone interact. energy: -1.040 local terms energy: -197.437456 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 77.196 (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: 3 Temperature: 1.028571 Total energy: -348.651267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.651267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765254 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -120.890 Base-Backbone interact. energy: -1.007 local terms energy: -142.898373 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 29.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -352.311821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.445639 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -109.602 Base-Backbone interact. energy: -1.380 local terms energy: -167.890658 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 37.134 (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: 3 Temperature: 1.157143 Total energy: -345.524239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996393 (E_RNA) where: Base-Base interactions energy: -233.916 where: short stacking energy: -115.631 Base-Backbone interact. energy: -1.564 local terms energy: -134.516253 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 24.472 (S_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: 1.221429 Total energy: -303.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872497 (E_RNA) where: Base-Base interactions energy: -172.716 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.475 local terms energy: -153.681616 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 22.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -268.220404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.220404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634887 (E_RNA) where: Base-Base interactions energy: -169.129 where: short stacking energy: -66.038 Base-Backbone interact. energy: -2.616 local terms energy: -143.889635 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 47.414 (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: 3 Temperature: 1.350000 Total energy: -293.297032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.297032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.408201 (E_RNA) where: Base-Base interactions energy: -187.817 where: short stacking energy: -91.521 Base-Backbone interact. energy: 3.326 local terms energy: -144.917506 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 36.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -510.482112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696673 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -168.543 Base-Backbone interact. energy: -1.200 local terms energy: -223.798785 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 55.215 (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: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -409.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080971 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -128.405 Base-Backbone interact. energy: -1.297 local terms energy: -178.533766 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 31.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -426.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.498974 (E_RNA) where: Base-Base interactions energy: -272.916 where: short stacking energy: -119.448 Base-Backbone interact. energy: -1.616 local terms energy: -177.966415 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 25.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -416.270574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.270574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.007704 (E_RNA) where: Base-Base interactions energy: -271.584 where: short stacking energy: -112.879 Base-Backbone interact. energy: 0.049 local terms energy: -155.473069 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -406.146916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.765138 (E_RNA) where: Base-Base interactions energy: -285.184 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.887 local terms energy: -140.693816 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 20.618 (S_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: 4 Temperature: 1.221429 Total energy: -338.011129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299711 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.730 local terms energy: -157.756418 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 29.289 (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: 4 Temperature: 1.285714 Total energy: -309.662630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.662630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353223 (E_RNA) where: Base-Base interactions energy: -199.027 where: short stacking energy: -84.732 Base-Backbone interact. energy: -1.354 local terms energy: -126.972327 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 17.691 (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: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -313.520037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.520037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511183 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -78.430 Base-Backbone interact. energy: 4.678 local terms energy: -138.102646 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 29.991 (S_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: -535.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840027 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.835 local terms energy: -194.796088 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 46.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -475.439528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083468 (E_RNA) where: Base-Base interactions energy: -318.665 where: short stacking energy: -150.847 Base-Backbone interact. energy: -2.613 local terms energy: -175.805959 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 21.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -435.263857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.263857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211317 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.770 local terms energy: -177.510265 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 28.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -476.610032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357515 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.769 local terms energy: -178.537530 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 10.747 (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: 4 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -423.792825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.792825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016827 (E_RNA) where: Base-Base interactions energy: -293.408 where: short stacking energy: -102.988 Base-Backbone interact. energy: 0.176 local terms energy: -142.785240 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 12.224 (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: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -391.365756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.365756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.938837 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -102.494 Base-Backbone interact. energy: -1.515 local terms energy: -153.334480 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 19.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -322.572510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.471340 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -86.360 Base-Backbone interact. energy: 1.904 local terms energy: -138.638033 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 22.899 (S_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: 1.350000 Total energy: -322.015683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403444 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -79.435 Base-Backbone interact. energy: 5.857 local terms energy: -134.377946 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 27.388 (S_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: 6 Temperature: 0.900000 Total energy: -562.878303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903183 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -181.798 Base-Backbone interact. energy: -2.116 local terms energy: -209.683900 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 37.025 (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: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -482.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.114083 (E_RNA) where: Base-Base interactions energy: -311.362 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.842 local terms energy: -193.910042 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 24.005 (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: 6 Temperature: 1.028571 Total energy: -511.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518306 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.389 local terms energy: -176.382183 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 6.833 (S_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: 6 Temperature: 1.092857 Total energy: -505.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527323 (E_RNA) where: Base-Base interactions energy: -333.543 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.276 local terms energy: -182.708136 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 11.110 (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: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -469.432552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.862471 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -127.693 Base-Backbone interact. energy: -1.431 local terms energy: -175.960404 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -442.264244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.245519 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.887 local terms energy: -135.682430 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 7.981 (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: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -330.215962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.215962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.506742 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.233 local terms energy: -140.316197 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 26.291 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -332.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173193 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -91.185 Base-Backbone interact. energy: 5.033 local terms energy: -138.197262 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 19.911 (S_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: 7 Temperature: 0.900000 Total energy: -563.968269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.968269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337940 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -190.107 Base-Backbone interact. energy: 2.112 local terms energy: -219.298641 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 34.370 (S_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: 0.964286 Total energy: -591.051303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519503 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.509 local terms energy: -186.324289 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -476.575277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777097 (E_RNA) where: Base-Base interactions energy: -318.342 where: short stacking energy: -137.543 Base-Backbone interact. energy: 1.001 local terms energy: -174.435363 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 15.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -499.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.866789 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -116.752 Base-Backbone interact. energy: 0.978 local terms energy: -179.647136 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 13.302 (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: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -523.396184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.404477 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.349 local terms energy: -180.769396 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -477.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508106 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -133.948 Base-Backbone interact. energy: 0.273 local terms energy: -162.426873 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 13.423 (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: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -293.231347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.231347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.686323 (E_RNA) where: Base-Base interactions energy: -183.059 where: short stacking energy: -86.883 Base-Backbone interact. energy: 2.624 local terms energy: -134.251079 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 21.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -340.692169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.692169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.671754 (E_RNA) where: Base-Base interactions energy: -228.314 where: short stacking energy: -93.783 Base-Backbone interact. energy: 7.286 local terms energy: -138.644128 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 18.980 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -633.323753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.323753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.716306 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.332 local terms energy: -215.430855 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 6.393 (S_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: 8 Temperature: 0.964286 Total energy: -567.720541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689244 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.314 local terms energy: -209.918533 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 31.969 (S_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: 8 Temperature: 1.028571 Total energy: -573.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373853 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -155.708 Base-Backbone interact. energy: -1.211 local terms energy: -186.327082 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -487.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845992 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.148 local terms energy: -169.059199 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -508.533332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.533332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288386 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -129.866 Base-Backbone interact. energy: 0.817 local terms energy: -163.090332 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -508.744467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.236730 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.852 local terms energy: -157.242783 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 7.492 (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: 7 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -357.015612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.015612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.881135 (E_RNA) where: Base-Base interactions energy: -239.062 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.398 local terms energy: -142.420923 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 24.866 (S_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: 8 Temperature: 1.350000 Total energy: -382.955764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.063282 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.334 local terms energy: -153.813781 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 26.108 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -645.899854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.899854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.415740 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.007 local terms energy: -213.923168 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 3.516 (S_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: 0.964286 Total energy: -564.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457895 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -181.870 Base-Backbone interact. energy: -4.016 local terms energy: -186.661578 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 35.424 (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: 8 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -521.360761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.928126 (E_RNA) where: Base-Base interactions energy: -343.644 where: short stacking energy: -139.867 Base-Backbone interact. energy: -1.106 local terms energy: -182.177353 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 5.567 (S_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: 9 Temperature: 1.092857 Total energy: -536.716985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444922 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -132.409 Base-Backbone interact. energy: 7.559 local terms energy: -177.094975 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -467.462657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.783487 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -115.408 Base-Backbone interact. energy: 0.446 local terms energy: -170.803018 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 16.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -544.700257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.264830 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -136.845 Base-Backbone interact. energy: -1.043 local terms energy: -172.888065 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 5.565 (S_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: 9 Temperature: 1.285714 Total energy: -346.655093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.655093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605509 (E_RNA) where: Base-Base interactions energy: -217.213 where: short stacking energy: -82.905 Base-Backbone interact. energy: -1.200 local terms energy: -153.193039 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 24.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -392.019600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867068 (E_RNA) where: Base-Base interactions energy: -293.130 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.345 local terms energy: -123.392463 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 24.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -661.418206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.418206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.663679 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.491 local terms energy: -223.427517 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 5.245 (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: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -569.511650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297063 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -169.077 Base-Backbone interact. energy: 0.160 local terms energy: -200.303456 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 35.785 (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: 8 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -556.029057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.029057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023952 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -152.910 Base-Backbone interact. energy: -1.031 local terms energy: -185.860702 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 8.995 (S_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: 1.092857 Total energy: -549.377303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765704 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.821 local terms energy: -180.151634 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 7.388 (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: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -553.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038385 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -157.035 Base-Backbone interact. energy: 0.680 local terms energy: -182.510227 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 5.323 (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: 5 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -476.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324221 (E_RNA) where: Base-Base interactions energy: -333.028 where: short stacking energy: -138.536 Base-Backbone interact. energy: -1.617 local terms energy: -160.679434 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 18.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -437.883229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.883229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.766004 (E_RNA) where: Base-Base interactions energy: -303.146 where: short stacking energy: -111.619 Base-Backbone interact. energy: 0.554 local terms energy: -155.174319 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 19.883 (S_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: 10 Temperature: 1.350000 Total energy: -344.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.374208 (E_RNA) where: Base-Base interactions energy: -238.224 where: short stacking energy: -90.209 Base-Backbone interact. energy: -1.838 local terms energy: -127.312345 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 23.041 (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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -649.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.052482 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -186.303 Base-Backbone interact. energy: -0.778 local terms energy: -208.950898 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -561.375094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418954 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -133.797 Base-Backbone interact. energy: -1.241 local terms energy: -190.604697 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 11.044 (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: 1 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -577.038393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053235 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -163.734 Base-Backbone interact. energy: -2.595 local terms energy: -204.057718 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 31.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -580.942075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340043 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -171.500 Base-Backbone interact. energy: 1.032 local terms energy: -181.727331 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 5.398 (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: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -537.134472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.134472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203132 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -142.008 Base-Backbone interact. energy: 0.890 local terms energy: -173.957408 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -471.962424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.962424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.714883 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.917 local terms energy: -162.940887 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 21.752 (S_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: 11 Temperature: 1.285714 Total energy: -428.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971615 (E_RNA) where: Base-Base interactions energy: -280.405 where: short stacking energy: -107.497 Base-Backbone interact. energy: -1.975 local terms energy: -163.591100 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 17.459 (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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -341.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.460724 (E_RNA) where: Base-Base interactions energy: -222.689 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.287 local terms energy: -139.484227 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 21.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -661.179400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.179400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.114901 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.246 local terms energy: -218.928659 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -561.017187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779080 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.796 local terms energy: -199.253391 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 17.762 (S_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: 12 Temperature: 1.028571 Total energy: -609.793310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.269552 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -172.554 Base-Backbone interact. energy: -1.245 local terms energy: -206.308897 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 6.476 (S_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: 1.092857 Total energy: -535.485328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183865 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.180 local terms energy: -175.954602 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 34.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -548.185739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479916 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -142.720 Base-Backbone interact. energy: 0.822 local terms energy: -181.433322 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -459.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.259138 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -135.935 Base-Backbone interact. energy: -1.441 local terms energy: -155.936130 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 18.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -446.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.924007 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -130.954 Base-Backbone interact. energy: 2.380 local terms energy: -134.928555 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 18.652 (S_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: 12 Temperature: 1.350000 Total energy: -351.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.976607 (E_RNA) where: Base-Base interactions energy: -228.858 where: short stacking energy: -89.486 Base-Backbone interact. energy: -2.090 local terms energy: -140.027804 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 19.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -669.046718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.046718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.420987 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -197.973 Base-Backbone interact. energy: -1.318 local terms energy: -229.166820 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 8.374 (S_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: 13 Temperature: 0.964286 Total energy: -611.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190303 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -185.882 Base-Backbone interact. energy: -1.528 local terms energy: -194.823413 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 7.747 (S_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: 13 Temperature: 1.028571 Total energy: -553.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506008 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -152.183 Base-Backbone interact. energy: 0.176 local terms energy: -195.104149 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -581.131802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587952 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -158.305 Base-Backbone interact. energy: -1.211 local terms energy: -192.424292 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 4.456 (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: 1 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -504.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506612 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -133.191 Base-Backbone interact. energy: 3.733 local terms energy: -177.401606 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 28.897 (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: 5 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -468.508276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.941258 (E_RNA) where: Base-Base interactions energy: -338.263 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.360 local terms energy: -141.319000 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 11.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -425.354892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.354892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.797114 (E_RNA) where: Base-Base interactions energy: -292.747 where: short stacking energy: -117.312 Base-Backbone interact. energy: 0.797 local terms energy: -156.846744 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 23.442 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -352.282380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.282380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.860924 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.422 local terms energy: -141.811295 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 22.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -667.593719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.593719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.154775 (E_RNA) where: Base-Base interactions energy: -452.566 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.545 local terms energy: -223.043845 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 8.561 (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: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -657.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.932529 (E_RNA) where: Base-Base interactions energy: -460.028 where: short stacking energy: -192.378 Base-Backbone interact. energy: -0.177 local terms energy: -202.727448 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -605.469310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049875 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.581 local terms energy: -195.096003 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 9.581 (S_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: 14 Temperature: 1.092857 Total energy: -517.343841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854102 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.134 local terms energy: -181.225209 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -600.407925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.138504 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -177.071 Base-Backbone interact. energy: -1.272 local terms energy: -195.656619 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 27.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -451.920636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.920636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.160315 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.275 local terms energy: -144.372620 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 16.240 (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: 7 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -379.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115398 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -103.428 Base-Backbone interact. energy: 2.666 local terms energy: -135.753214 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 12.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.545582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.545582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.866507 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.779 local terms energy: -151.902742 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 22.321 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -682.820785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.820785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.855753 (E_RNA) where: Base-Base interactions energy: -464.591 where: short stacking energy: -191.227 Base-Backbone interact. energy: -0.882 local terms energy: -221.382801 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 4.035 (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: 4 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -663.089500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.089500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.450582 (E_RNA) where: Base-Base interactions energy: -491.856 where: short stacking energy: -200.937 Base-Backbone interact. energy: -2.440 local terms energy: -174.154296 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -643.113652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.113652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.321709 (E_RNA) where: Base-Base interactions energy: -461.980 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.474 local terms energy: -184.867842 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 4.208 (S_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: 15 Temperature: 1.092857 Total energy: -606.871336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.871336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.029086 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -175.534 Base-Backbone interact. energy: 0.381 local terms energy: -209.676277 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 30.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -488.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786169 (E_RNA) where: Base-Base interactions energy: -333.560 where: short stacking energy: -129.574 Base-Backbone interact. energy: -1.050 local terms energy: -160.176033 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 5.963 (S_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: 15 Temperature: 1.221429 Total energy: -443.710660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.432230 (E_RNA) where: Base-Base interactions energy: -309.156 where: short stacking energy: -131.644 Base-Backbone interact. energy: 1.088 local terms energy: -151.364706 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 15.722 (S_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: 1.285714 Total energy: -460.047966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884143 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -119.803 Base-Backbone interact. energy: -1.506 local terms energy: -151.658047 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 11.836 (S_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: 1.350000 Total energy: -431.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740450 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -123.877 Base-Backbone interact. energy: 1.295 local terms energy: -143.626487 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 14.717 (S_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: 16 Temperature: 0.900000 Total energy: -684.895988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.895988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.882586 (E_RNA) where: Base-Base interactions energy: -465.000 where: short stacking energy: -195.783 Base-Backbone interact. energy: 1.235 local terms energy: -225.117599 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 3.987 (S_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: 16 Temperature: 0.964286 Total energy: -662.774823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.774823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.635603 (E_RNA) where: Base-Base interactions energy: -470.638 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.922 local terms energy: -202.075785 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -642.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.079737 (E_RNA) where: Base-Base interactions energy: -459.198 where: short stacking energy: -193.455 Base-Backbone interact. energy: -2.160 local terms energy: -211.722326 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 30.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -605.675895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440017 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -174.260 Base-Backbone interact. energy: 1.756 local terms energy: -185.357693 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 6.764 (S_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: 16 Temperature: 1.157143 Total energy: -526.657948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.657948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.913521 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -137.717 Base-Backbone interact. energy: -2.113 local terms energy: -169.867491 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 9.256 (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: 7 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -430.380185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.201885 (E_RNA) where: Base-Base interactions energy: -288.237 where: short stacking energy: -104.807 Base-Backbone interact. energy: 0.184 local terms energy: -155.148218 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 12.822 (S_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: 16 Temperature: 1.285714 Total energy: -470.287638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.287638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357638 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -141.781 Base-Backbone interact. energy: 1.931 local terms energy: -127.893263 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 13.070 (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: 16 Temperature: 1.350000 Total energy: -436.399265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.399265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460099 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -123.571 Base-Backbone interact. energy: 6.200 local terms energy: -147.874331 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -683.173356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.173356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.860916 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -204.217 Base-Backbone interact. energy: -1.129 local terms energy: -217.159904 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 3.688 (S_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: 17 Temperature: 0.964286 Total energy: -671.964599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.045195 (E_RNA) where: Base-Base interactions energy: -467.638 where: short stacking energy: -197.159 Base-Backbone interact. energy: -2.821 local terms energy: -212.585910 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -648.109816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.109816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.498628 (E_RNA) where: Base-Base interactions energy: -478.664 where: short stacking energy: -188.056 Base-Backbone interact. energy: -2.848 local terms energy: -196.986268 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 30.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -618.211425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.211425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605803 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -161.497 Base-Backbone interact. energy: 6.886 local terms energy: -190.678408 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -541.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633801 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.631 local terms energy: -181.606803 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -534.613812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667645 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.420 local terms energy: -151.693608 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 9.054 (S_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: 17 Temperature: 1.285714 Total energy: -396.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.985754 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -99.924 Base-Backbone interact. energy: 3.455 local terms energy: -149.715831 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 13.166 (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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -432.778638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.778638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.278001 (E_RNA) where: Base-Base interactions energy: -308.337 where: short stacking energy: -121.670 Base-Backbone interact. energy: -1.519 local terms energy: -145.422148 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 22.499 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -686.178149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.178149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011889 (E_RNA) where: Base-Base interactions energy: -481.823 where: short stacking energy: -205.500 Base-Backbone interact. energy: -0.175 local terms energy: -215.013144 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 10.834 (S_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: 18 Temperature: 0.964286 Total energy: -670.361136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.361136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.008417 (E_RNA) where: Base-Base interactions energy: -465.259 where: short stacking energy: -202.465 Base-Backbone interact. energy: 0.498 local terms energy: -210.248162 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 4.647 (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: 1 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -639.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.210110 (E_RNA) where: Base-Base interactions energy: -478.826 where: short stacking energy: -198.105 Base-Backbone interact. energy: -2.649 local terms energy: -190.734733 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 32.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -597.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922292 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -168.611 Base-Backbone interact. energy: 2.282 local terms energy: -169.149086 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 8.068 (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: 8 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -529.742208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321000 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -149.445 Base-Backbone interact. energy: -2.212 local terms energy: -181.158741 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -515.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.718876 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.509 local terms energy: -166.120973 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -412.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.017487 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -117.871 Base-Backbone interact. energy: 0.039 local terms energy: -150.853104 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 20.099 (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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -355.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.519761 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -104.933 Base-Backbone interact. energy: 3.207 local terms energy: -127.357425 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 20.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -691.005633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.848666 (E_RNA) where: Base-Base interactions energy: -483.475 where: short stacking energy: -198.739 Base-Backbone interact. energy: 0.483 local terms energy: -218.856697 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -689.275459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.275459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.352370 (E_RNA) where: Base-Base interactions energy: -462.010 where: short stacking energy: -196.602 Base-Backbone interact. energy: 0.978 local terms energy: -233.319814 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -651.825540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988066 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -190.589 Base-Backbone interact. energy: -1.178 local terms energy: -205.738647 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 28.163 (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: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -616.951022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.951022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.248104 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.549 local terms energy: -186.822762 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -512.387258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.387258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.341203 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -145.850 Base-Backbone interact. energy: 0.821 local terms energy: -171.651187 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -524.666515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.666515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260643 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -149.610 Base-Backbone interact. energy: 1.241 local terms energy: -162.045710 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -442.005223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.178255 (E_RNA) where: Base-Base interactions energy: -294.659 where: short stacking energy: -124.963 Base-Backbone interact. energy: 0.345 local terms energy: -162.863760 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 15.173 (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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -413.135465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.698472 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -107.648 Base-Backbone interact. energy: 0.091 local terms energy: -148.269251 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 17.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -699.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.928813 (E_RNA) where: Base-Base interactions energy: -496.613 where: short stacking energy: -208.776 Base-Backbone interact. energy: 2.022 local terms energy: -208.337919 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -671.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.209560 (E_RNA) where: Base-Base interactions energy: -483.958 where: short stacking energy: -198.816 Base-Backbone interact. energy: -0.268 local terms energy: -196.983964 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 10.095 (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: 3 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -651.317841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.317841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.993064 (E_RNA) where: Base-Base interactions energy: -462.089 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.587 local terms energy: -194.316925 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 5.675 (S_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: 1.092857 Total energy: -631.208018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.208018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.368376 (E_RNA) where: Base-Base interactions energy: -465.028 where: short stacking energy: -189.480 Base-Backbone interact. energy: -1.551 local terms energy: -192.789518 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 28.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -527.280961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.280961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740224 (E_RNA) where: Base-Base interactions energy: -363.863 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.653 local terms energy: -175.223933 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -553.317192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710269 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -153.686 Base-Backbone interact. energy: 1.241 local terms energy: -164.133189 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 5.393 (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: 7 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -463.291932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.772104 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -131.247 Base-Backbone interact. energy: -2.675 local terms energy: -143.214864 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 11.480 (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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -480.805253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809232 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -117.397 Base-Backbone interact. energy: -1.792 local terms energy: -156.407093 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -725.158527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.158527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.784988 (E_RNA) where: Base-Base interactions energy: -507.466 where: short stacking energy: -221.788 Base-Backbone interact. energy: 0.509 local terms energy: -221.828048 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -674.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.156950 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -183.173 Base-Backbone interact. energy: 0.777 local terms energy: -206.618003 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 5.681 (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: 4 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -623.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382936 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -183.802 Base-Backbone interact. energy: -0.773 local terms energy: -196.287127 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 7.244 (S_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: 21 Temperature: 1.092857 Total energy: -600.526863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.296213 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -180.427 Base-Backbone interact. energy: -2.043 local terms energy: -179.484225 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 30.769 (S_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: 21 Temperature: 1.157143 Total energy: -568.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271993 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.326 local terms energy: -173.115965 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -537.660159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342451 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.782 local terms energy: -158.574792 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 8.682 (S_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: 21 Temperature: 1.285714 Total energy: -454.762315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.762315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010301 (E_RNA) where: Base-Base interactions energy: -318.544 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.136 local terms energy: -148.329543 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 12.248 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -486.899324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.675317 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.765 local terms energy: -141.943950 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -738.980208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.980208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.492981 (E_RNA) where: Base-Base interactions energy: -503.011 where: short stacking energy: -224.041 Base-Backbone interact. energy: -0.417 local terms energy: -239.064143 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -669.996316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.996316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.845056 (E_RNA) where: Base-Base interactions energy: -471.296 where: short stacking energy: -185.238 Base-Backbone interact. energy: -0.245 local terms energy: -201.303918 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 2.849 (S_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: 22 Temperature: 1.028571 Total energy: -628.069146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.644523 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -187.458 Base-Backbone interact. energy: -2.837 local terms energy: -199.891207 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -635.683993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.683993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550604 (E_RNA) where: Base-Base interactions energy: -470.177 where: short stacking energy: -193.960 Base-Backbone interact. energy: 2.632 local terms energy: -200.005810 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 31.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -571.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834402 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.168 local terms energy: -181.578926 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 4.464 (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: 8 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -526.508767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017489 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.653 local terms energy: -171.350326 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 16.509 (S_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: 22 Temperature: 1.285714 Total energy: -461.196599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199279 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.821 local terms energy: -156.745107 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -492.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.311261 (E_RNA) where: Base-Base interactions energy: -347.074 where: short stacking energy: -130.817 Base-Backbone interact. energy: 3.267 local terms energy: -168.504342 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 19.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -718.071313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.071313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.375762 (E_RNA) where: Base-Base interactions energy: -498.407 where: short stacking energy: -210.342 Base-Backbone interact. energy: -0.309 local terms energy: -221.660093 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -674.134562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.681625 (E_RNA) where: Base-Base interactions energy: -488.558 where: short stacking energy: -198.817 Base-Backbone interact. energy: -1.736 local terms energy: -188.387807 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -637.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.764265 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -183.678 Base-Backbone interact. energy: -1.647 local terms energy: -201.170833 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 8.705 (S_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: 23 Temperature: 1.092857 Total energy: -641.588013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.588013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.739998 (E_RNA) where: Base-Base interactions energy: -486.196 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.682 local terms energy: -192.861692 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 38.152 (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: 5 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -610.619853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.716289 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.442 local terms energy: -172.741530 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -530.435207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.435207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.234508 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -142.545 Base-Backbone interact. energy: -1.454 local terms energy: -171.971799 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -461.134585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491890 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -130.484 Base-Backbone interact. energy: 0.272 local terms energy: -140.434786 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -487.105855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831777 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.019 local terms energy: -156.375209 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 8.726 (S_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: 24 Temperature: 0.900000 Total energy: -725.355585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.355585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.974885 (E_RNA) where: Base-Base interactions energy: -498.323 where: short stacking energy: -220.520 Base-Backbone interact. energy: -0.694 local terms energy: -228.957823 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -692.363514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.363514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.943331 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -202.834 Base-Backbone interact. energy: 0.566 local terms energy: -205.687331 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -643.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.115678 (E_RNA) where: Base-Base interactions energy: -476.291 where: short stacking energy: -195.554 Base-Backbone interact. energy: -1.441 local terms energy: -206.383502 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 41.077 (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: 4 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -615.558897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.558897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.927900 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.778 local terms energy: -187.384005 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 12.369 (S_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: 24 Temperature: 1.157143 Total energy: -543.843372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473609 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.124 local terms energy: -160.382744 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 7.630 (S_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: 24 Temperature: 1.221429 Total energy: -593.484814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955136 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.878 local terms energy: -172.188553 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 4.470 (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: 24 Temperature: 1.285714 Total energy: -502.592854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562815 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -152.963 Base-Backbone interact. energy: -1.766 local terms energy: -161.708919 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -441.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589160 (E_RNA) where: Base-Base interactions energy: -309.135 where: short stacking energy: -114.439 Base-Backbone interact. energy: 4.494 local terms energy: -146.948065 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 10.465 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -718.800496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.800496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.027035 (E_RNA) where: Base-Base interactions energy: -500.021 where: short stacking energy: -213.763 Base-Backbone interact. energy: -0.963 local terms energy: -221.043642 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -663.056178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.056178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.530773 (E_RNA) where: Base-Base interactions energy: -484.440 where: short stacking energy: -199.966 Base-Backbone interact. energy: 2.202 local terms energy: -219.293595 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 38.475 (S_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: 25 Temperature: 1.028571 Total energy: -652.274541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.274541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.032988 (E_RNA) where: Base-Base interactions energy: -448.975 where: short stacking energy: -176.968 Base-Backbone interact. energy: 0.175 local terms energy: -215.233577 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 11.758 (S_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: 25 Temperature: 1.092857 Total energy: -623.349906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.349906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.936129 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -181.219 Base-Backbone interact. energy: -0.514 local terms energy: -196.632421 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 9.586 (S_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: 25 Temperature: 1.157143 Total energy: -641.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.231990 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -193.918 Base-Backbone interact. energy: 0.178 local terms energy: -199.670805 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -618.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.263879 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -177.102 Base-Backbone interact. energy: 2.223 local terms energy: -174.268152 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 3.527 (S_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: 25 Temperature: 1.285714 Total energy: -537.689740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136844 (E_RNA) where: Base-Base interactions energy: -364.467 where: short stacking energy: -149.724 Base-Backbone interact. energy: -1.078 local terms energy: -181.591440 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -454.086585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.086585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254397 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -120.531 Base-Backbone interact. energy: 5.853 local terms energy: -151.199238 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 13.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -682.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.799251 (E_RNA) where: Base-Base interactions energy: -484.639 where: short stacking energy: -202.136 Base-Backbone interact. energy: -0.397 local terms energy: -198.763154 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -680.627087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.627087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.718803 (E_RNA) where: Base-Base interactions energy: -488.741 where: short stacking energy: -201.732 Base-Backbone interact. energy: -3.385 local terms energy: -223.592891 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 35.092 (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: 26 Temperature: 1.028571 Total energy: -612.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365399 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.309 local terms energy: -201.344451 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 8.884 (S_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: 26 Temperature: 1.092857 Total energy: -641.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414969 (E_RNA) where: Base-Base interactions energy: -456.904 where: short stacking energy: -179.783 Base-Backbone interact. energy: -1.723 local terms energy: -191.787181 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 9.217 (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: 26 Temperature: 1.157143 Total energy: -612.623880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.623880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.978780 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -176.575 Base-Backbone interact. energy: -3.097 local terms energy: -180.044287 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 7.355 (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: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -612.500349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175095 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -186.636 Base-Backbone interact. energy: -0.355 local terms energy: -183.701562 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 6.675 (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: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -520.556444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710035 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -149.123 Base-Backbone interact. energy: 0.573 local terms energy: -183.379419 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 11.154 (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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -439.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.000938 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -100.485 Base-Backbone interact. energy: 0.089 local terms energy: -143.101094 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 16.603 (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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -714.772409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.772409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.906109 (E_RNA) where: Base-Base interactions energy: -497.840 where: short stacking energy: -205.147 Base-Backbone interact. energy: -1.149 local terms energy: -218.917621 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -683.408806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.541401 (E_RNA) where: Base-Base interactions energy: -499.917 where: short stacking energy: -204.143 Base-Backbone interact. energy: -0.106 local terms energy: -216.518098 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 33.133 (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: 8 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -604.192194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023497 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -182.034 Base-Backbone interact. energy: -0.305 local terms energy: -188.511881 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -642.379796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.551491 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -179.931 Base-Backbone interact. energy: 0.320 local terms energy: -199.987955 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 9.172 (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: 27 Temperature: 1.157143 Total energy: -605.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.745457 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.495 local terms energy: -176.532338 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -618.303235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.763231 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.393 local terms energy: -180.524874 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -518.111154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.111154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322225 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -146.283 Base-Backbone interact. energy: -1.290 local terms energy: -166.153560 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -448.058923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.058923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.614664 (E_RNA) where: Base-Base interactions energy: -326.964 where: short stacking energy: -129.047 Base-Backbone interact. energy: 3.459 local terms energy: -143.109682 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -695.236502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.236502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.567495 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -205.608 Base-Backbone interact. energy: -0.705 local terms energy: -213.458737 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 37.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -735.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.792493 (E_RNA) where: Base-Base interactions energy: -510.769 where: short stacking energy: -216.441 Base-Backbone interact. energy: -1.073 local terms energy: -225.949761 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -654.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.230221 (E_RNA) where: Base-Base interactions energy: -468.316 where: short stacking energy: -181.377 Base-Backbone interact. energy: 1.189 local terms energy: -196.102495 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -627.475889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773644 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -185.750 Base-Backbone interact. energy: -0.131 local terms energy: -195.344646 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 3.298 (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: 4 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -665.886915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.886915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.197984 (E_RNA) where: Base-Base interactions energy: -479.973 where: short stacking energy: -189.125 Base-Backbone interact. energy: 0.254 local terms energy: -191.478673 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -611.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.199411 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.570 local terms energy: -183.322389 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 7.042 (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: 6 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -501.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235689 (E_RNA) where: Base-Base interactions energy: -358.033 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.796 local terms energy: -154.406715 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -455.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297463 (E_RNA) where: Base-Base interactions energy: -315.948 where: short stacking energy: -107.443 Base-Backbone interact. energy: 0.906 local terms energy: -161.255828 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 20.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -709.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.829164 (E_RNA) where: Base-Base interactions energy: -520.537 where: short stacking energy: -219.825 Base-Backbone interact. energy: -1.071 local terms energy: -219.220878 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 31.623 (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: 2 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -725.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.673469 (E_RNA) where: Base-Base interactions energy: -507.357 where: short stacking energy: -204.049 Base-Backbone interact. energy: 1.381 local terms energy: -220.697436 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 1.338 (S_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: 1.028571 Total energy: -644.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105987 (E_RNA) where: Base-Base interactions energy: -447.607 where: short stacking energy: -188.404 Base-Backbone interact. energy: -1.661 local terms energy: -205.838076 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -643.507094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.507094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.860722 (E_RNA) where: Base-Base interactions energy: -450.993 where: short stacking energy: -184.493 Base-Backbone interact. energy: -0.024 local terms energy: -198.843873 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 6.354 (S_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: 29 Temperature: 1.157143 Total energy: -591.937551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268829 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -160.803 Base-Backbone interact. energy: -1.322 local terms energy: -184.279402 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 10.331 (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: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -583.283613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984447 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.651 local terms energy: -181.906052 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 8.701 (S_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: 29 Temperature: 1.285714 Total energy: -516.124201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733926 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -148.960 Base-Backbone interact. energy: -1.047 local terms energy: -154.307163 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -456.199260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.045018 (E_RNA) where: Base-Base interactions energy: -316.200 where: short stacking energy: -108.416 Base-Backbone interact. energy: -2.330 local terms energy: -155.514370 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -707.594462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.594462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.841473 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -213.391 Base-Backbone interact. energy: 0.048 local terms energy: -216.643359 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 33.247 (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: 2 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -731.616044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.616044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.923445 (E_RNA) where: Base-Base interactions energy: -514.683 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.878 local terms energy: -219.362012 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 3.307 (S_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: 1.028571 Total energy: -655.917233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.917233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.098604 (E_RNA) where: Base-Base interactions energy: -459.583 where: short stacking energy: -190.946 Base-Backbone interact. energy: -0.243 local terms energy: -201.273414 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 5.181 (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: 4 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -657.071604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.071604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106787 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.857 local terms energy: -202.764634 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -600.825363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051722 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -157.080 Base-Backbone interact. energy: 0.220 local terms energy: -190.131185 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -590.664872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266032 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.385 local terms energy: -172.915252 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -480.085873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.085873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939862 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -133.549 Base-Backbone interact. energy: -1.864 local terms energy: -150.371586 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 22.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -490.582864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756319 (E_RNA) where: Base-Base interactions energy: -347.850 where: short stacking energy: -128.210 Base-Backbone interact. energy: 2.481 local terms energy: -151.387214 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 6.173 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -719.620770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.685228 (E_RNA) where: Base-Base interactions energy: -528.334 where: short stacking energy: -214.176 Base-Backbone interact. energy: -1.935 local terms energy: -221.416298 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 32.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -718.613663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.613663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.143793 (E_RNA) where: Base-Base interactions energy: -507.060 where: short stacking energy: -217.831 Base-Backbone interact. energy: 1.001 local terms energy: -216.084460 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 3.530 (S_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: 1.028571 Total energy: -626.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400541 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.377 local terms energy: -201.411802 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -619.274782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.003427 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.139 local terms energy: -205.350217 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 8.729 (S_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: 31 Temperature: 1.157143 Total energy: -650.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.201963 (E_RNA) where: Base-Base interactions energy: -461.454 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.662 local terms energy: -200.086130 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 11.947 (S_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: 1.221429 Total energy: -665.137908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.137908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.300613 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -185.061 Base-Backbone interact. energy: -1.530 local terms energy: -201.859796 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -475.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.037320 (E_RNA) where: Base-Base interactions energy: -333.688 where: short stacking energy: -127.199 Base-Backbone interact. energy: 0.130 local terms energy: -156.479266 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 14.169 (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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -481.352814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.460425 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -140.762 Base-Backbone interact. energy: 1.288 local terms energy: -155.334531 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 17.108 (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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -706.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.951144 (E_RNA) where: Base-Base interactions energy: -515.660 where: short stacking energy: -217.374 Base-Backbone interact. energy: 0.613 local terms energy: -222.904478 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 31.547 (S_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: 32 Temperature: 0.964286 Total energy: -733.985818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.985818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.590542 (E_RNA) where: Base-Base interactions energy: -524.205 where: short stacking energy: -226.334 Base-Backbone interact. energy: 1.693 local terms energy: -214.077858 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 2.605 (S_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: 1.028571 Total energy: -659.458242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.458242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.501017 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -180.349 Base-Backbone interact. energy: -1.847 local terms energy: -208.921324 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -644.116114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.769149 (E_RNA) where: Base-Base interactions energy: -450.953 where: short stacking energy: -172.663 Base-Backbone interact. energy: 0.614 local terms energy: -196.429726 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 2.653 (S_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: 1.157143 Total energy: -647.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.169962 (E_RNA) where: Base-Base interactions energy: -474.831 where: short stacking energy: -196.621 Base-Backbone interact. energy: 0.221 local terms energy: -178.560341 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 6.046 (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: 32 Temperature: 1.221429 Total energy: -639.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.807358 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.171 local terms energy: -196.077466 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 10.860 (S_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: 32 Temperature: 1.285714 Total energy: -470.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475326 (E_RNA) where: Base-Base interactions energy: -324.122 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.862 local terms energy: -160.491227 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 15.022 (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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -468.651267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.651267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382191 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.573 local terms energy: -137.623488 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 16.731 (S_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: 33 Temperature: 0.900000 Total energy: -728.401320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.401320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.218985 (E_RNA) where: Base-Base interactions energy: -536.415 where: short stacking energy: -228.234 Base-Backbone interact. energy: -2.349 local terms energy: -225.454242 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 35.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -734.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.403068 (E_RNA) where: Base-Base interactions energy: -520.655 where: short stacking energy: -212.099 Base-Backbone interact. energy: -1.014 local terms energy: -215.733863 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 3.067 (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: 3 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -652.092514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.092514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.823429 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -179.762 Base-Backbone interact. energy: -0.569 local terms energy: -206.868894 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 9.731 (S_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: 33 Temperature: 1.092857 Total energy: -656.063118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.141211 (E_RNA) where: Base-Base interactions energy: -484.022 where: short stacking energy: -188.836 Base-Backbone interact. energy: -1.359 local terms energy: -173.760511 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 3.078 (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: 8 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -644.716325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.716325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756360 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -182.644 Base-Backbone interact. energy: -1.651 local terms energy: -189.697266 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 4.040 (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: 4 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -603.251995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108956 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.972 local terms energy: -175.715533 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -544.312094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496672 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -161.657 Base-Backbone interact. energy: 0.922 local terms energy: -153.326150 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -421.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751077 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -125.021 Base-Backbone interact. energy: 2.465 local terms energy: -149.002477 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 20.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -764.156573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.156573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.534396 (E_RNA) where: Base-Base interactions energy: -558.202 where: short stacking energy: -216.420 Base-Backbone interact. energy: 0.990 local terms energy: -209.322530 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 2.378 (S_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: 34 Temperature: 0.964286 Total energy: -688.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.175272 (E_RNA) where: Base-Base interactions energy: -515.222 where: short stacking energy: -203.974 Base-Backbone interact. energy: 2.588 local terms energy: -212.540945 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 36.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -668.692179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.692179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.126911 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -186.517 Base-Backbone interact. energy: -1.206 local terms energy: -201.639885 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -678.403807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.403807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.462229 (E_RNA) where: Base-Base interactions energy: -479.290 where: short stacking energy: -184.558 Base-Backbone interact. energy: 0.690 local terms energy: -203.862646 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -647.254892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.254892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.547079 (E_RNA) where: Base-Base interactions energy: -461.391 where: short stacking energy: -179.392 Base-Backbone interact. energy: -1.757 local terms energy: -188.399113 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 4.292 (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: 4 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -644.629649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.629649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.651847 (E_RNA) where: Base-Base interactions energy: -474.933 where: short stacking energy: -171.570 Base-Backbone interact. energy: 3.944 local terms energy: -177.663024 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -549.721815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759384 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -151.903 Base-Backbone interact. energy: -1.163 local terms energy: -193.123952 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -459.643324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.976556 (E_RNA) where: Base-Base interactions energy: -309.265 where: short stacking energy: -118.394 Base-Backbone interact. energy: -2.509 local terms energy: -163.202897 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 15.333 (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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -769.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.511101 (E_RNA) where: Base-Base interactions energy: -550.972 where: short stacking energy: -222.508 Base-Backbone interact. energy: 0.472 local terms energy: -223.011208 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -664.690789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.690789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.876740 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.101 local terms energy: -203.640904 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 11.186 (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: 1 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -690.366067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.366067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.370929 (E_RNA) where: Base-Base interactions energy: -507.675 where: short stacking energy: -218.563 Base-Backbone interact. energy: -1.580 local terms energy: -215.115531 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 34.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -714.148267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.148267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.433142 (E_RNA) where: Base-Base interactions energy: -508.763 where: short stacking energy: -198.916 Base-Backbone interact. energy: -0.869 local terms energy: -208.801532 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 4.285 (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: 8 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -648.471700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.471700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.972342 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -171.680 Base-Backbone interact. energy: 1.025 local terms energy: -204.641627 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -640.053337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.053337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297784 (E_RNA) where: Base-Base interactions energy: -473.996 where: short stacking energy: -182.151 Base-Backbone interact. energy: 0.323 local terms energy: -169.624402 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 3.244 (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: 6 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -556.523792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720011 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -156.990 Base-Backbone interact. energy: 0.748 local terms energy: -161.423519 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -449.546914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.546914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972220 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -127.611 Base-Backbone interact. energy: 2.640 local terms energy: -149.311336 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 13.425 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -761.030917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.030917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.248257 (E_RNA) where: Base-Base interactions energy: -542.304 where: short stacking energy: -207.605 Base-Backbone interact. energy: 0.097 local terms energy: -221.041471 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -674.947662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.947662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.050466 (E_RNA) where: Base-Base interactions energy: -483.062 where: short stacking energy: -189.696 Base-Backbone interact. energy: 0.548 local terms energy: -201.535993 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 9.103 (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: 1 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -708.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.711173 (E_RNA) where: Base-Base interactions energy: -527.714 where: short stacking energy: -212.850 Base-Backbone interact. energy: -0.100 local terms energy: -212.897400 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 32.203 (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: 5 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -688.249699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.249699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.724371 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -190.246 Base-Backbone interact. energy: -0.871 local terms energy: -210.283360 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 4.475 (S_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: 36 Temperature: 1.157143 Total energy: -627.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.719185 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -182.195 Base-Backbone interact. energy: -0.371 local terms energy: -197.408934 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 11.130 (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: 8 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -628.036663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.436173 (E_RNA) where: Base-Base interactions energy: -445.341 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.184 local terms energy: -184.911143 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -557.176528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100535 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.482 local terms energy: -181.156924 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -472.133694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.133694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.408469 (E_RNA) where: Base-Base interactions energy: -336.891 where: short stacking energy: -128.117 Base-Backbone interact. energy: 0.215 local terms energy: -141.731626 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -769.073893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.073893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.335155 (E_RNA) where: Base-Base interactions energy: -535.774 where: short stacking energy: -205.971 Base-Backbone interact. energy: -2.696 local terms energy: -232.865235 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 2.261 (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: 1 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -723.022014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.022014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.999191 (E_RNA) where: Base-Base interactions energy: -530.305 where: short stacking energy: -230.635 Base-Backbone interact. energy: -2.014 local terms energy: -220.679942 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 29.977 (S_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: 37 Temperature: 1.028571 Total energy: -654.534474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.534474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.619861 (E_RNA) where: Base-Base interactions energy: -466.873 where: short stacking energy: -190.808 Base-Backbone interact. energy: -0.887 local terms energy: -195.859568 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 9.085 (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: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -673.272134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.272134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.115071 (E_RNA) where: Base-Base interactions energy: -479.750 where: short stacking energy: -186.754 Base-Backbone interact. energy: -1.510 local terms energy: -192.855742 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -46.981 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -660.614242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.614242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.072333 (E_RNA) where: Base-Base interactions energy: -478.622 where: short stacking energy: -193.416 Base-Backbone interact. energy: -1.344 local terms energy: -188.105899 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 7.458 (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: 8 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -596.248419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999801 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.420 local terms energy: -180.854963 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 2.751 (S_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: 1.285714 Total energy: -566.548692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944725 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.471 local terms energy: -165.362270 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 9.396 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -464.717545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.969485 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -123.708 Base-Backbone interact. energy: -1.887 local terms energy: -134.100451 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 8.252 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -715.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.983937 (E_RNA) where: Base-Base interactions energy: -524.650 where: short stacking energy: -208.576 Base-Backbone interact. energy: 0.651 local terms energy: -224.985043 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 33.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -759.709848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.709848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.285145 (E_RNA) where: Base-Base interactions energy: -543.674 where: short stacking energy: -222.103 Base-Backbone interact. energy: -0.837 local terms energy: -218.774386 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 3.575 (S_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: 38 Temperature: 1.028571 Total energy: -649.949062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.511755 (E_RNA) where: Base-Base interactions energy: -457.905 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.080 local terms energy: -202.526555 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 10.563 (S_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: 38 Temperature: 1.092857 Total energy: -684.628211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.628211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.356620 (E_RNA) where: Base-Base interactions energy: -478.961 where: short stacking energy: -196.220 Base-Backbone interact. energy: -0.513 local terms energy: -207.882501 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 2.728 (S_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: 38 Temperature: 1.157143 Total energy: -665.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.867168 (E_RNA) where: Base-Base interactions energy: -475.887 where: short stacking energy: -199.062 Base-Backbone interact. energy: -1.169 local terms energy: -199.810889 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -641.841268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.841268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.592200 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -167.808 Base-Backbone interact. energy: 1.476 local terms energy: -205.911829 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -571.802850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099436 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.719 local terms energy: -172.710833 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 11.297 (S_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: 38 Temperature: 1.350000 Total energy: -554.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811018 (E_RNA) where: Base-Base interactions energy: -388.081 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.877 local terms energy: -169.852692 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -725.809076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530699 (E_RNA) where: Base-Base interactions energy: -523.506 where: short stacking energy: -220.592 Base-Backbone interact. energy: -1.113 local terms energy: -236.911006 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 35.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -759.932831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.932831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.341590 (E_RNA) where: Base-Base interactions energy: -536.635 where: short stacking energy: -216.049 Base-Backbone interact. energy: -2.265 local terms energy: -223.441756 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -672.633251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.633251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.239930 (E_RNA) where: Base-Base interactions energy: -482.000 where: short stacking energy: -198.881 Base-Backbone interact. energy: 0.195 local terms energy: -198.435076 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 7.607 (S_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: 39 Temperature: 1.092857 Total energy: -674.239515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.239515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.910102 (E_RNA) where: Base-Base interactions energy: -499.233 where: short stacking energy: -195.059 Base-Backbone interact. energy: -1.167 local terms energy: -185.510546 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 11.671 (S_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: 39 Temperature: 1.157143 Total energy: -655.277481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.277481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.283858 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -182.646 Base-Backbone interact. energy: -0.697 local terms energy: -185.688588 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -33.582 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -584.281375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979068 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -163.361 Base-Backbone interact. energy: 2.156 local terms energy: -175.387513 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -619.060670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.060670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900451 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -170.408 Base-Backbone interact. energy: 1.278 local terms energy: -178.012869 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -537.021395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.021395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252702 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -159.546 Base-Backbone interact. energy: 0.686 local terms energy: -163.262307 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 11.231 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -768.191645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.191645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.551679 (E_RNA) where: Base-Base interactions energy: -549.957 where: short stacking energy: -221.234 Base-Backbone interact. energy: 4.531 local terms energy: -226.125900 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 3.360 (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: 1 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -718.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.141252 (E_RNA) where: Base-Base interactions energy: -528.158 where: short stacking energy: -218.687 Base-Backbone interact. energy: 0.148 local terms energy: -225.131443 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 35.055 (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: 4 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -727.073340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.073340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.678546 (E_RNA) where: Base-Base interactions energy: -512.816 where: short stacking energy: -201.870 Base-Backbone interact. energy: -0.018 local terms energy: -218.844908 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 4.605 (S_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: 40 Temperature: 1.092857 Total energy: -639.364123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.364123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.935317 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -172.352 Base-Backbone interact. energy: 0.150 local terms energy: -202.228781 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 8.571 (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: 6 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -637.911047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.358256 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.756 local terms energy: -190.326789 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 4.447 (S_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: 40 Temperature: 1.221429 Total energy: -608.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426657 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -172.336 Base-Backbone interact. energy: -1.396 local terms energy: -172.739031 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 1.256 (S_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: 40 Temperature: 1.285714 Total energy: -635.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.690966 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -167.207 Base-Backbone interact. energy: 0.587 local terms energy: -189.921104 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -517.331279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940260 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -141.706 Base-Backbone interact. energy: -1.746 local terms energy: -159.282992 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 7.609 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -784.498534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.498534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.838378 (E_RNA) where: Base-Base interactions energy: -558.251 where: short stacking energy: -214.114 Base-Backbone interact. energy: -1.859 local terms energy: -226.728949 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 2.340 (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: 4 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -745.451192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.291958 (E_RNA) where: Base-Base interactions energy: -526.815 where: short stacking energy: -210.643 Base-Backbone interact. energy: -1.099 local terms energy: -222.378264 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 4.841 (S_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: 41 Temperature: 1.028571 Total energy: -670.191469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.191469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.879302 (E_RNA) where: Base-Base interactions energy: -498.785 where: short stacking energy: -199.693 Base-Backbone interact. energy: -2.088 local terms energy: -208.005720 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 38.688 (S_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: 41 Temperature: 1.092857 Total energy: -644.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.661366 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -191.506 Base-Backbone interact. energy: 0.624 local terms energy: -211.935304 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 3.491 (S_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: 41 Temperature: 1.157143 Total energy: -626.340917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.340917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.133591 (E_RNA) where: Base-Base interactions energy: -450.052 where: short stacking energy: -172.793 Base-Backbone interact. energy: 1.263 local terms energy: -181.344686 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -645.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.958162 (E_RNA) where: Base-Base interactions energy: -466.637 where: short stacking energy: -175.338 Base-Backbone interact. energy: -1.057 local terms energy: -178.263748 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -41.431 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -606.065193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170608 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -162.166 Base-Backbone interact. energy: -1.120 local terms energy: -173.816282 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -518.368960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687841 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -156.412 Base-Backbone interact. energy: 5.521 local terms energy: -144.676237 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 8.319 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -775.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.693223 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.361 local terms energy: -227.554376 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 4.429 (S_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: 42 Temperature: 0.964286 Total energy: -757.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.347483 (E_RNA) where: Base-Base interactions energy: -545.342 where: short stacking energy: -217.767 Base-Backbone interact. energy: -1.272 local terms energy: -213.733881 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 2.542 (S_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: 42 Temperature: 1.028571 Total energy: -674.141392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.141392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.862656 (E_RNA) where: Base-Base interactions energy: -500.562 where: short stacking energy: -200.858 Base-Backbone interact. energy: -2.971 local terms energy: -198.330230 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 27.721 (S_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: 42 Temperature: 1.092857 Total energy: -676.019554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.019554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.513372 (E_RNA) where: Base-Base interactions energy: -467.956 where: short stacking energy: -197.912 Base-Backbone interact. energy: -1.584 local terms energy: -209.973314 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 3.494 (S_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: 42 Temperature: 1.157143 Total energy: -668.559479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.559479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.543019 (E_RNA) where: Base-Base interactions energy: -456.071 where: short stacking energy: -180.048 Base-Backbone interact. energy: -0.145 local terms energy: -214.327100 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -631.993132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.993132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652308 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -178.115 Base-Backbone interact. energy: -1.617 local terms energy: -188.607035 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 5.659 (S_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: 42 Temperature: 1.285714 Total energy: -615.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.584939 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.324 local terms energy: -172.159135 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -547.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824401 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -149.974 Base-Backbone interact. energy: 0.864 local terms energy: -165.678072 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 9.706 (S_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: 43 Temperature: 0.900000 Total energy: -792.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.335942 (E_RNA) where: Base-Base interactions energy: -564.026 where: short stacking energy: -227.604 Base-Backbone interact. energy: -0.573 local terms energy: -230.737094 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 2.491 (S_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: 43 Temperature: 0.964286 Total energy: -768.462764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.462764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.840719 (E_RNA) where: Base-Base interactions energy: -556.222 where: short stacking energy: -222.565 Base-Backbone interact. energy: -1.238 local terms energy: -214.380722 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: 3.378 (S_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: 43 Temperature: 1.028571 Total energy: -671.802666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.802666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.603668 (E_RNA) where: Base-Base interactions energy: -490.085 where: short stacking energy: -192.642 Base-Backbone interact. energy: -2.073 local terms energy: -211.444774 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 31.801 (S_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: 1.092857 Total energy: -656.563492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.563492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.224439 (E_RNA) where: Base-Base interactions energy: -457.348 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.587 local terms energy: -202.290003 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -652.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.634463 (E_RNA) where: Base-Base interactions energy: -462.165 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.325 local terms energy: -194.144544 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 4.224 (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: 6 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -641.066611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.066611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.626997 (E_RNA) where: Base-Base interactions energy: -461.800 where: short stacking energy: -179.698 Base-Backbone interact. energy: -0.055 local terms energy: -181.772241 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 2.560 (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: 5 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -620.173285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.173285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165547 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -183.310 Base-Backbone interact. energy: 3.600 local terms energy: -173.486812 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -44.010 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -538.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917389 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -154.216 Base-Backbone interact. energy: -1.864 local terms energy: -165.659982 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 8.289 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -784.361439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.361439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.762747 (E_RNA) where: Base-Base interactions energy: -556.975 where: short stacking energy: -219.348 Base-Backbone interact. energy: -0.611 local terms energy: -229.177006 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -755.794005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.794005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.441781 (E_RNA) where: Base-Base interactions energy: -527.998 where: short stacking energy: -203.866 Base-Backbone interact. energy: -0.095 local terms energy: -231.348990 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 3.648 (S_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: 44 Temperature: 1.028571 Total energy: -671.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.092444 (E_RNA) where: Base-Base interactions energy: -491.423 where: short stacking energy: -200.522 Base-Backbone interact. energy: -2.138 local terms energy: -213.531543 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 35.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -670.309600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.309600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.688706 (E_RNA) where: Base-Base interactions energy: -478.127 where: short stacking energy: -199.209 Base-Backbone interact. energy: -0.867 local terms energy: -194.694252 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 3.379 (S_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: 44 Temperature: 1.157143 Total energy: -642.952286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.952286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.589197 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -180.586 Base-Backbone interact. energy: -0.363 local terms energy: -181.946615 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.637 (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: 8 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -627.483364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.483364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.483381 (E_RNA) where: Base-Base interactions energy: -456.920 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.375 local terms energy: -176.188843 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -625.669805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.669805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.046584 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.633 local terms energy: -189.464353 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 12.377 (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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -504.631389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.631389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915715 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -151.509 Base-Backbone interact. energy: 0.272 local terms energy: -146.772314 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 10.284 (S_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: 45 Temperature: 0.900000 Total energy: -761.998862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.998862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.269905 (E_RNA) where: Base-Base interactions energy: -544.274 where: short stacking energy: -215.171 Base-Backbone interact. energy: -0.447 local terms energy: -219.548958 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 2.271 (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: 2 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -765.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.362511 (E_RNA) where: Base-Base interactions energy: -540.735 where: short stacking energy: -213.219 Base-Backbone interact. energy: 0.133 local terms energy: -227.760320 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 3.175 (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: 1 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -680.110491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.110491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.110652 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -202.654 Base-Backbone interact. energy: -1.280 local terms energy: -202.733298 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 37.000 (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: 45 Temperature: 1.092857 Total energy: -644.692736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.692736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.758319 (E_RNA) where: Base-Base interactions energy: -464.154 where: short stacking energy: -182.499 Base-Backbone interact. energy: 0.813 local terms energy: -184.417764 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 3.066 (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: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -637.248706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.248706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.098723 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -176.470 Base-Backbone interact. energy: -1.410 local terms energy: -197.252892 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -618.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.464753 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.363 local terms energy: -182.349496 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -587.997780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066670 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.904 local terms energy: -151.109693 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -494.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.066589 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -149.930 Base-Backbone interact. energy: 0.750 local terms energy: -142.667635 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -785.592707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.592707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.816850 (E_RNA) where: Base-Base interactions energy: -552.202 where: short stacking energy: -220.242 Base-Backbone interact. energy: 1.631 local terms energy: -237.246038 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 2.224 (S_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: 46 Temperature: 0.964286 Total energy: -737.857690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.857690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.922961 (E_RNA) where: Base-Base interactions energy: -529.733 where: short stacking energy: -204.675 Base-Backbone interact. energy: -1.440 local terms energy: -209.750642 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 3.065 (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: 1 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -693.600200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.600200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.744430 (E_RNA) where: Base-Base interactions energy: -512.499 where: short stacking energy: -214.345 Base-Backbone interact. energy: -0.140 local terms energy: -219.104922 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 38.144 (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: 6 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -675.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.912919 (E_RNA) where: Base-Base interactions energy: -471.420 where: short stacking energy: -198.162 Base-Backbone interact. energy: 0.435 local terms energy: -208.927118 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -679.389911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.374266 (E_RNA) where: Base-Base interactions energy: -478.604 where: short stacking energy: -199.106 Base-Backbone interact. energy: -0.310 local terms energy: -206.459973 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -592.748157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628715 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.362 local terms energy: -180.387592 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.881 (S_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: 46 Temperature: 1.285714 Total energy: -593.795056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.131714 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -161.056 Base-Backbone interact. energy: -1.284 local terms energy: -164.494431 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 4.337 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -479.020254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963654 (E_RNA) where: Base-Base interactions energy: -353.811 where: short stacking energy: -135.665 Base-Backbone interact. energy: 4.883 local terms energy: -138.035806 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 7.943 (S_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: 47 Temperature: 0.900000 Total energy: -786.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.694403 (E_RNA) where: Base-Base interactions energy: -571.771 where: short stacking energy: -225.559 Base-Backbone interact. energy: 3.134 local terms energy: -220.057863 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 1.965 (S_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: 47 Temperature: 0.964286 Total energy: -735.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.677133 (E_RNA) where: Base-Base interactions energy: -527.112 where: short stacking energy: -198.950 Base-Backbone interact. energy: -4.256 local terms energy: -206.309775 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -684.370506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.370506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091330 (E_RNA) where: Base-Base interactions energy: -513.163 where: short stacking energy: -213.339 Base-Backbone interact. energy: 1.544 local terms energy: -207.472510 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 34.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -746.623096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.623096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.836056 (E_RNA) where: Base-Base interactions energy: -533.844 where: short stacking energy: -220.474 Base-Backbone interact. energy: -1.112 local terms energy: -215.879461 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 4.213 (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: 6 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -663.675616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.789165 (E_RNA) where: Base-Base interactions energy: -483.836 where: short stacking energy: -197.433 Base-Backbone interact. energy: 3.114 local terms energy: -185.067790 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 2.114 (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: 3 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -623.576787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.576787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949735 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -172.942 Base-Backbone interact. energy: -1.729 local terms energy: -182.461902 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -600.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342810 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -177.481 Base-Backbone interact. energy: -0.976 local terms energy: -172.845830 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -501.851342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.851342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981006 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.237 local terms energy: -148.383355 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 7.130 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -786.738970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.738970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.839652 (E_RNA) where: Base-Base interactions energy: -551.423 where: short stacking energy: -218.824 Base-Backbone interact. energy: -0.228 local terms energy: -238.189171 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -763.010656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.010656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.512337 (E_RNA) where: Base-Base interactions energy: -547.376 where: short stacking energy: -212.683 Base-Backbone interact. energy: -0.364 local terms energy: -216.772238 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -766.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.356402 (E_RNA) where: Base-Base interactions energy: -547.244 where: short stacking energy: -227.220 Base-Backbone interact. energy: -0.854 local terms energy: -221.259210 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -678.379794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.379794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.476165 (E_RNA) where: Base-Base interactions energy: -509.512 where: short stacking energy: -206.220 Base-Backbone interact. energy: -1.855 local terms energy: -202.109178 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 35.096 (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: 6 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -655.066954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.066954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.414601 (E_RNA) where: Base-Base interactions energy: -483.401 where: short stacking energy: -190.123 Base-Backbone interact. energy: 0.240 local terms energy: -174.254276 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -600.985300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606277 (E_RNA) where: Base-Base interactions energy: -453.189 where: short stacking energy: -167.763 Base-Backbone interact. energy: 0.464 local terms energy: -149.880771 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -590.194092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747612 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.753 local terms energy: -174.524631 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 5.554 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -494.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.595424 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -129.560 Base-Backbone interact. energy: -1.843 local terms energy: -140.469994 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 5.017 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -800.882647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.882647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.472381 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -220.747 Base-Backbone interact. energy: -0.390 local terms energy: -237.799493 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -742.165016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.165016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.510482 (E_RNA) where: Base-Base interactions energy: -533.565 where: short stacking energy: -212.673 Base-Backbone interact. energy: -0.588 local terms energy: -211.357122 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 3.345 (S_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: 49 Temperature: 1.028571 Total energy: -730.796661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.796661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.537192 (E_RNA) where: Base-Base interactions energy: -530.042 where: short stacking energy: -221.127 Base-Backbone interact. energy: -0.731 local terms energy: -201.764258 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -645.034204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.034204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.412790 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -186.753 Base-Backbone interact. energy: 0.324 local terms energy: -189.369628 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 44.379 (S_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: 49 Temperature: 1.157143 Total energy: -649.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.710126 (E_RNA) where: Base-Base interactions energy: -467.035 where: short stacking energy: -182.969 Base-Backbone interact. energy: -0.735 local terms energy: -183.940407 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 2.202 (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: 3 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -610.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.225685 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.435 local terms energy: -184.036907 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -584.543753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792040 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.346 local terms energy: -157.815815 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 7.248 (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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -507.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.958284 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.785 local terms energy: -145.995466 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 5.295 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -787.865034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.865034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.040944 (E_RNA) where: Base-Base interactions energy: -552.618 where: short stacking energy: -233.602 Base-Backbone interact. energy: -1.268 local terms energy: -237.155563 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -760.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.087763 (E_RNA) where: Base-Base interactions energy: -549.231 where: short stacking energy: -228.956 Base-Backbone interact. energy: 3.439 local terms energy: -218.296522 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -54.760 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -753.303666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.529356 (E_RNA) where: Base-Base interactions energy: -529.020 where: short stacking energy: -214.645 Base-Backbone interact. energy: 1.757 local terms energy: -229.266318 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 3.226 (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: 1 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -654.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.816180 (E_RNA) where: Base-Base interactions energy: -491.301 where: short stacking energy: -197.226 Base-Backbone interact. energy: -0.192 local terms energy: -197.323091 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 34.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -618.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.547049 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.427 local terms energy: -171.929269 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 3.218 (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: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -634.655456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.384514 (E_RNA) where: Base-Base interactions energy: -453.139 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.308 local terms energy: -186.938115 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -607.033333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343533 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.736 local terms energy: -182.758108 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -524.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.314125 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.423 local terms energy: -157.087818 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 9.338 (S_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: 51 Temperature: 0.900000 Total energy: -797.525930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.525930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.732379 (E_RNA) where: Base-Base interactions energy: -550.662 where: short stacking energy: -233.118 Base-Backbone interact. energy: 0.135 local terms energy: -250.205312 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -776.439607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.439607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.878431 (E_RNA) where: Base-Base interactions energy: -544.424 where: short stacking energy: -221.226 Base-Backbone interact. energy: -1.528 local terms energy: -234.927023 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -741.698999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.698999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.308929 (E_RNA) where: Base-Base interactions energy: -536.908 where: short stacking energy: -212.287 Base-Backbone interact. energy: -1.855 local terms energy: -205.545142 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 2.610 (S_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: 51 Temperature: 1.092857 Total energy: -678.265176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.265176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688687 (E_RNA) where: Base-Base interactions energy: -476.642 where: short stacking energy: -201.036 Base-Backbone interact. energy: -0.835 local terms energy: -204.212148 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -645.211148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.418471 (E_RNA) where: Base-Base interactions energy: -481.123 where: short stacking energy: -203.372 Base-Backbone interact. energy: 0.177 local terms energy: -203.472229 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 39.207 (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: 6 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -641.517866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.296186 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -182.543 Base-Backbone interact. energy: -2.256 local terms energy: -178.233460 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.778 (S_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: 51 Temperature: 1.285714 Total energy: -580.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920977 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -164.616 Base-Backbone interact. energy: -1.267 local terms energy: -176.170813 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -540.130781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772827 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.886 local terms energy: -144.510214 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 9.642 (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: 52 Temperature: 0.900000 Total energy: -796.529860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.529860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.393807 (E_RNA) where: Base-Base interactions energy: -554.748 where: short stacking energy: -239.580 Base-Backbone interact. energy: -0.143 local terms energy: -244.502705 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 2.864 (S_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: 52 Temperature: 0.964286 Total energy: -764.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.534908 (E_RNA) where: Base-Base interactions energy: -540.455 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.207 local terms energy: -225.872478 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 1.982 (S_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: 52 Temperature: 1.028571 Total energy: -737.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.876716 (E_RNA) where: Base-Base interactions energy: -522.226 where: short stacking energy: -206.113 Base-Backbone interact. energy: -1.117 local terms energy: -218.533904 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 4.725 (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: 3 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -669.766906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.766906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.064119 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -195.809 Base-Backbone interact. energy: 0.230 local terms energy: -187.433933 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -638.430655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.430655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039993 (E_RNA) where: Base-Base interactions energy: -481.676 where: short stacking energy: -191.483 Base-Backbone interact. energy: 2.051 local terms energy: -190.415747 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 31.609 (S_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: 1.221429 Total energy: -608.997731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.997731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421903 (E_RNA) where: Base-Base interactions energy: -433.472 where: short stacking energy: -159.470 Base-Backbone interact. energy: 1.590 local terms energy: -179.540061 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -552.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236747 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -145.851 Base-Backbone interact. energy: 0.490 local terms energy: -180.485211 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -548.233477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563428 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -164.418 Base-Backbone interact. energy: 4.661 local terms energy: -162.475473 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -774.298106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.298106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.198811 (E_RNA) where: Base-Base interactions energy: -538.022 where: short stacking energy: -237.322 Base-Backbone interact. energy: -0.363 local terms energy: -238.813874 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 2.901 (S_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: 53 Temperature: 0.964286 Total energy: -768.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.372259 (E_RNA) where: Base-Base interactions energy: -545.457 where: short stacking energy: -220.740 Base-Backbone interact. energy: -0.696 local terms energy: -231.219824 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -769.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.252597 (E_RNA) where: Base-Base interactions energy: -542.959 where: short stacking energy: -209.824 Base-Backbone interact. energy: -1.142 local terms energy: -229.151715 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -667.801347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.801347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.595543 (E_RNA) where: Base-Base interactions energy: -467.893 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.839 local terms energy: -201.863451 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -636.315001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.315001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.623604 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -192.799 Base-Backbone interact. energy: 0.130 local terms energy: -200.277637 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 38.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -637.480220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.274157 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.633 local terms energy: -205.074018 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -530.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196115 (E_RNA) where: Base-Base interactions energy: -367.767 where: short stacking energy: -145.624 Base-Backbone interact. energy: 1.315 local terms energy: -168.743299 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 5.186 (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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -569.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056860 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.104 local terms energy: -174.710926 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -767.078636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.078636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.503647 (E_RNA) where: Base-Base interactions energy: -536.713 where: short stacking energy: -227.321 Base-Backbone interact. energy: -0.045 local terms energy: -232.745253 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 2.425 (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: 4 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -736.873280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.873280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.733282 (E_RNA) where: Base-Base interactions energy: -511.083 where: short stacking energy: -202.035 Base-Backbone interact. energy: 0.630 local terms energy: -230.279742 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -762.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.635073 (E_RNA) where: Base-Base interactions energy: -531.246 where: short stacking energy: -214.254 Base-Backbone interact. energy: 0.551 local terms energy: -235.940216 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -666.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.028879 (E_RNA) where: Base-Base interactions energy: -470.311 where: short stacking energy: -186.316 Base-Backbone interact. energy: 0.498 local terms energy: -199.216553 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -639.265571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.265571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.119245 (E_RNA) where: Base-Base interactions energy: -472.046 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.571 local terms energy: -204.502195 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 37.854 (S_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: 54 Temperature: 1.221429 Total energy: -610.652400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.438506 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.856 local terms energy: -170.682644 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 7.786 (S_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: 54 Temperature: 1.285714 Total energy: -587.843430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776488 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -180.637 Base-Backbone interact. energy: -0.773 local terms energy: -164.020172 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 6.933 (S_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: 54 Temperature: 1.350000 Total energy: -518.632250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.314721 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.483 local terms energy: -139.454898 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -769.754812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.754812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.958608 (E_RNA) where: Base-Base interactions energy: -528.061 where: short stacking energy: -229.865 Base-Backbone interact. energy: -0.945 local terms energy: -243.951806 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -756.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.191001 (E_RNA) where: Base-Base interactions energy: -533.352 where: short stacking energy: -207.164 Base-Backbone interact. energy: -1.479 local terms energy: -226.360071 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -708.147748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.147748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.297799 (E_RNA) where: Base-Base interactions energy: -499.866 where: short stacking energy: -207.921 Base-Backbone interact. energy: 3.199 local terms energy: -219.630860 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 8.150 (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: 3 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -680.881819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.881819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.343541 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -192.566 Base-Backbone interact. energy: -0.708 local terms energy: -209.022382 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -641.543314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.543314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476871 (E_RNA) where: Base-Base interactions energy: -470.978 where: short stacking energy: -181.469 Base-Backbone interact. energy: -2.338 local terms energy: -200.160872 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 31.934 (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: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -607.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.429318 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -172.566 Base-Backbone interact. energy: -1.290 local terms energy: -162.579772 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 5.107 (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: 5 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -588.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464426 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.021 local terms energy: -168.617972 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 8.708 (S_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: 55 Temperature: 1.350000 Total energy: -576.882729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031497 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.940 local terms energy: -176.763096 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -791.155218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.155218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.218646 (E_RNA) where: Base-Base interactions energy: -566.500 where: short stacking energy: -224.902 Base-Backbone interact. energy: -0.260 local terms energy: -228.458411 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 4.063 (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: 8 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -780.027092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.027092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.003704 (E_RNA) where: Base-Base interactions energy: -551.198 where: short stacking energy: -235.807 Base-Backbone interact. energy: -0.649 local terms energy: -231.156777 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -734.569802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.569802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035623 (E_RNA) where: Base-Base interactions energy: -527.776 where: short stacking energy: -207.170 Base-Backbone interact. energy: -0.720 local terms energy: -213.539485 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -706.087251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.087251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.515680 (E_RNA) where: Base-Base interactions energy: -486.018 where: short stacking energy: -197.240 Base-Backbone interact. energy: 0.304 local terms energy: -226.801114 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 6.428 (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: 56 Temperature: 1.157143 Total energy: -606.117347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685163 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -185.467 Base-Backbone interact. energy: 3.065 local terms energy: -177.964681 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 38.568 (S_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: 56 Temperature: 1.221429 Total energy: -619.351263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.716626 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -168.071 Base-Backbone interact. energy: -1.447 local terms energy: -178.048847 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 3.365 (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: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -607.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.729275 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -184.417 Base-Backbone interact. energy: -1.987 local terms energy: -191.838046 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 7.876 (S_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: 56 Temperature: 1.350000 Total energy: -568.799707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229254 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -145.237 Base-Backbone interact. energy: 0.959 local terms energy: -181.667903 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -31.496 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -789.716792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.716792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.731505 (E_RNA) where: Base-Base interactions energy: -555.273 where: short stacking energy: -220.192 Base-Backbone interact. energy: 0.400 local terms energy: -238.858321 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -769.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.149240 (E_RNA) where: Base-Base interactions energy: -537.221 where: short stacking energy: -245.675 Base-Backbone interact. energy: -0.322 local terms energy: -235.607178 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 4.049 (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: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -715.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.154825 (E_RNA) where: Base-Base interactions energy: -521.470 where: short stacking energy: -207.476 Base-Backbone interact. energy: -2.000 local terms energy: -196.684603 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -686.291645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.291645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.243711 (E_RNA) where: Base-Base interactions energy: -489.533 where: short stacking energy: -189.492 Base-Backbone interact. energy: -0.425 local terms energy: -201.286033 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -629.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.478702 (E_RNA) where: Base-Base interactions energy: -467.728 where: short stacking energy: -184.963 Base-Backbone interact. energy: -1.969 local terms energy: -190.781915 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 30.864 (S_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: 57 Temperature: 1.221429 Total energy: -625.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.977417 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -178.296 Base-Backbone interact. energy: 0.742 local terms energy: -191.618088 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -601.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097111 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.995 local terms energy: -170.371227 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 4.647 (S_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: 57 Temperature: 1.350000 Total energy: -585.648786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930595 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -174.314 Base-Backbone interact. energy: 0.822 local terms energy: -181.588712 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 7.282 (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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -804.408981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.408981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.919850 (E_RNA) where: Base-Base interactions energy: -558.730 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.432 local terms energy: -248.757405 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 3.511 (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: 2 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -777.640007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.579023 (E_RNA) where: Base-Base interactions energy: -545.803 where: short stacking energy: -218.450 Base-Backbone interact. energy: -0.516 local terms energy: -235.259601 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 3.939 (S_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: 58 Temperature: 1.028571 Total energy: -741.322766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.322766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.367102 (E_RNA) where: Base-Base interactions energy: -537.693 where: short stacking energy: -207.585 Base-Backbone interact. energy: -0.806 local terms energy: -204.868024 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 2.044 (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: 3 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -663.220302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.220302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.161291 (E_RNA) where: Base-Base interactions energy: -468.932 where: short stacking energy: -179.852 Base-Backbone interact. energy: -1.755 local terms energy: -197.473963 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 4.941 (S_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: 58 Temperature: 1.157143 Total energy: -685.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.433956 (E_RNA) where: Base-Base interactions energy: -489.978 where: short stacking energy: -205.928 Base-Backbone interact. energy: -0.190 local terms energy: -202.265776 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -602.372407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769945 (E_RNA) where: Base-Base interactions energy: -444.815 where: short stacking energy: -176.226 Base-Backbone interact. energy: -1.688 local terms energy: -193.267767 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 37.398 (S_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: 58 Temperature: 1.285714 Total energy: -610.668861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.668861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868262 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.429 local terms energy: -188.619568 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -592.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745120 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -164.097 Base-Backbone interact. energy: 0.960 local terms energy: -188.364919 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -802.300574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.300574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.150002 (E_RNA) where: Base-Base interactions energy: -559.786 where: short stacking energy: -235.292 Base-Backbone interact. energy: -1.281 local terms energy: -244.083104 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 2.849 (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: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -780.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409690 (E_RNA) where: Base-Base interactions energy: -551.749 where: short stacking energy: -216.421 Base-Backbone interact. energy: -1.164 local terms energy: -231.497604 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 3.556 (S_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: 59 Temperature: 1.028571 Total energy: -735.118096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.118096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.418347 (E_RNA) where: Base-Base interactions energy: -535.719 where: short stacking energy: -217.428 Base-Backbone interact. energy: -0.901 local terms energy: -201.798993 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 3.300 (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: 5 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -692.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.901646 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -208.533 Base-Backbone interact. energy: -0.155 local terms energy: -209.329570 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -671.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.892496 (E_RNA) where: Base-Base interactions energy: -468.510 where: short stacking energy: -176.846 Base-Backbone interact. energy: 3.792 local terms energy: -208.173908 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -659.351029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.351029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.909380 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -186.410 Base-Backbone interact. energy: -1.267 local terms energy: -200.388738 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 3.558 (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: 1 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -575.811721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442424 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -175.714 Base-Backbone interact. energy: 3.510 local terms energy: -202.501478 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 38.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -572.032658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915477 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -151.195 Base-Backbone interact. energy: -1.158 local terms energy: -150.933613 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 4.883 (S_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: 60 Temperature: 0.900000 Total energy: -811.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.783581 (E_RNA) where: Base-Base interactions energy: -557.600 where: short stacking energy: -239.112 Base-Backbone interact. energy: -0.339 local terms energy: -256.845012 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -764.533945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.533945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.872655 (E_RNA) where: Base-Base interactions energy: -544.991 where: short stacking energy: -208.607 Base-Backbone interact. energy: -0.440 local terms energy: -222.442540 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 3.339 (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: 5 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -719.029729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.029729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.673611 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -212.389 Base-Backbone interact. energy: -0.940 local terms energy: -225.110548 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 1.644 (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: 4 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -713.986931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.986931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.419026 (E_RNA) where: Base-Base interactions energy: -522.410 where: short stacking energy: -208.582 Base-Backbone interact. energy: 1.047 local terms energy: -200.055238 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 7.432 (S_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: 60 Temperature: 1.157143 Total energy: -665.624041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.624041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.047944 (E_RNA) where: Base-Base interactions energy: -463.629 where: short stacking energy: -176.171 Base-Backbone interact. energy: 0.527 local terms energy: -203.945729 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -640.669497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.669497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.570713 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -170.981 Base-Backbone interact. energy: 2.318 local terms energy: -198.770990 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -621.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.035193 (E_RNA) where: Base-Base interactions energy: -456.354 where: short stacking energy: -169.844 Base-Backbone interact. energy: 4.461 local terms energy: -172.142138 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 2.701 (S_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: 60 Temperature: 1.350000 Total energy: -547.689223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861420 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -156.250 Base-Backbone interact. energy: 0.142 local terms energy: -176.650036 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 36.172 (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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -813.748602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.091575 (E_RNA) where: Base-Base interactions energy: -569.431 where: short stacking energy: -239.042 Base-Backbone interact. energy: 1.403 local terms energy: -249.063428 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 3.343 (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: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -772.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.433845 (E_RNA) where: Base-Base interactions energy: -549.303 where: short stacking energy: -219.425 Base-Backbone interact. energy: -1.689 local terms energy: -227.441480 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 6.061 (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: 5 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -736.510387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.510387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.009836 (E_RNA) where: Base-Base interactions energy: -510.256 where: short stacking energy: -196.909 Base-Backbone interact. energy: 0.119 local terms energy: -228.873036 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 2.499 (S_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: 61 Temperature: 1.092857 Total energy: -730.901680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.901680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.980133 (E_RNA) where: Base-Base interactions energy: -541.303 where: short stacking energy: -215.468 Base-Backbone interact. energy: -0.653 local terms energy: -196.024516 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 7.078 (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: 3 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -636.895294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.895294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.964303 (E_RNA) where: Base-Base interactions energy: -447.426 where: short stacking energy: -166.455 Base-Backbone interact. energy: 0.015 local terms energy: -192.552749 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 3.069 (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: 6 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -652.592246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.592246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.528526 (E_RNA) where: Base-Base interactions energy: -466.318 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.032 local terms energy: -187.241957 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -40.399 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -602.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123098 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -176.931 Base-Backbone interact. energy: -1.568 local terms energy: -161.229238 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 2.484 (S_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: 61 Temperature: 1.350000 Total energy: -549.479844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234441 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.586 local terms energy: -155.912029 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 26.755 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -817.516803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.487539 (E_RNA) where: Base-Base interactions energy: -571.226 where: short stacking energy: -237.958 Base-Backbone interact. energy: -0.203 local terms energy: -251.058667 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -781.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.792025 (E_RNA) where: Base-Base interactions energy: -556.726 where: short stacking energy: -209.459 Base-Backbone interact. energy: -0.810 local terms energy: -229.255674 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -733.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.309632 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -196.559 Base-Backbone interact. energy: 1.754 local terms energy: -211.943356 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -731.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.562968 (E_RNA) where: Base-Base interactions energy: -526.792 where: short stacking energy: -211.883 Base-Backbone interact. energy: 0.375 local terms energy: -207.145338 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 2.487 (S_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: 62 Temperature: 1.157143 Total energy: -678.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.058923 (E_RNA) where: Base-Base interactions energy: -504.145 where: short stacking energy: -185.852 Base-Backbone interact. energy: -0.248 local terms energy: -175.666603 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -638.165475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.165475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.576307 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.343 local terms energy: -191.325115 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -599.083618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345193 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -159.059 Base-Backbone interact. energy: -3.108 local terms energy: -171.676008 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.262 (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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -511.843277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833956 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.648 local terms energy: -158.927692 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 31.991 (S_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: 63 Temperature: 0.900000 Total energy: -800.622351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.622351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.708863 (E_RNA) where: Base-Base interactions energy: -564.716 where: short stacking energy: -228.964 Base-Backbone interact. energy: -0.941 local terms energy: -239.052196 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -784.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.431575 (E_RNA) where: Base-Base interactions energy: -568.638 where: short stacking energy: -229.041 Base-Backbone interact. energy: 1.579 local terms energy: -220.372099 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -749.258925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.258925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.244135 (E_RNA) where: Base-Base interactions energy: -543.658 where: short stacking energy: -218.146 Base-Backbone interact. energy: -1.643 local terms energy: -213.943100 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 9.985 (S_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: 63 Temperature: 1.092857 Total energy: -684.320803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.320803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.224084 (E_RNA) where: Base-Base interactions energy: -483.487 where: short stacking energy: -199.089 Base-Backbone interact. energy: -0.113 local terms energy: -203.623608 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 2.903 (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: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -726.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.379955 (E_RNA) where: Base-Base interactions energy: -509.066 where: short stacking energy: -195.452 Base-Backbone interact. energy: -1.648 local terms energy: -217.665575 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 1.394 (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: 3 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -650.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.348460 (E_RNA) where: Base-Base interactions energy: -457.282 where: short stacking energy: -169.921 Base-Backbone interact. energy: 0.516 local terms energy: -199.582616 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -603.747821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729561 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.919 local terms energy: -174.598038 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -486.627967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635451 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -136.429 Base-Backbone interact. energy: -1.170 local terms energy: -151.077473 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 31.007 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -786.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.266188 (E_RNA) where: Base-Base interactions energy: -564.622 where: short stacking energy: -221.664 Base-Backbone interact. energy: -0.578 local terms energy: -225.066640 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -778.149941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.346951 (E_RNA) where: Base-Base interactions energy: -549.583 where: short stacking energy: -226.141 Base-Backbone interact. energy: -2.353 local terms energy: -228.411181 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 2.197 (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: 4 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -720.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.604272 (E_RNA) where: Base-Base interactions energy: -500.712 where: short stacking energy: -207.242 Base-Backbone interact. energy: 0.290 local terms energy: -226.183051 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -710.052070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.052070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.369128 (E_RNA) where: Base-Base interactions energy: -497.512 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.478 local terms energy: -214.379107 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 2.317 (S_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: 64 Temperature: 1.157143 Total energy: -714.882042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.882042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715739 (E_RNA) where: Base-Base interactions energy: -507.740 where: short stacking energy: -194.624 Base-Backbone interact. energy: -0.366 local terms energy: -208.609551 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -628.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397016 (E_RNA) where: Base-Base interactions energy: -454.762 where: short stacking energy: -179.858 Base-Backbone interact. energy: 1.915 local terms energy: -180.550080 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 5.250 (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: 7 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -626.021645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.021645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.076744 (E_RNA) where: Base-Base interactions energy: -452.335 where: short stacking energy: -180.213 Base-Backbone interact. energy: -0.016 local terms energy: -175.726091 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 2.055 (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: 64 Temperature: 1.350000 Total energy: -531.831870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943792 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -151.026 Base-Backbone interact. energy: -1.673 local terms energy: -157.241170 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 36.112 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -802.711701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.711701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284004 (E_RNA) where: Base-Base interactions energy: -578.325 where: short stacking energy: -226.827 Base-Backbone interact. energy: 1.578 local terms energy: -229.537065 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 3.572 (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: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -752.338442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.338442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.532514 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -212.612 Base-Backbone interact. energy: -0.496 local terms energy: -230.560852 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -725.398345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.398345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125060 (E_RNA) where: Base-Base interactions energy: -519.362 where: short stacking energy: -216.796 Base-Backbone interact. energy: -1.276 local terms energy: -214.488008 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 9.727 (S_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: 65 Temperature: 1.092857 Total energy: -712.850862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.850862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.558657 (E_RNA) where: Base-Base interactions energy: -503.501 where: short stacking energy: -210.425 Base-Backbone interact. energy: -0.310 local terms energy: -212.746871 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -716.124261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.124261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.474163 (E_RNA) where: Base-Base interactions energy: -511.149 where: short stacking energy: -192.938 Base-Backbone interact. energy: 0.045 local terms energy: -206.370162 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 1.350 (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: 65 Temperature: 1.221429 Total energy: -616.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.563214 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -171.640 Base-Backbone interact. energy: -2.347 local terms energy: -178.387366 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.733 (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: 3 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -613.658201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.658201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.380471 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.049 local terms energy: -185.383131 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 4.722 (S_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: 65 Temperature: 1.350000 Total energy: -529.093754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787022 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -154.616 Base-Backbone interact. energy: 0.446 local terms energy: -161.095200 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 28.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -783.888117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.888117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.030767 (E_RNA) where: Base-Base interactions energy: -568.131 where: short stacking energy: -226.880 Base-Backbone interact. energy: 2.113 local terms energy: -222.012868 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 4.143 (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: 8 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -774.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.713216 (E_RNA) where: Base-Base interactions energy: -554.692 where: short stacking energy: -230.074 Base-Backbone interact. energy: -0.220 local terms energy: -224.801414 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -753.484149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.484149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.775612 (E_RNA) where: Base-Base interactions energy: -543.350 where: short stacking energy: -220.101 Base-Backbone interact. energy: -0.260 local terms energy: -217.165672 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -730.270392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.762476 (E_RNA) where: Base-Base interactions energy: -517.177 where: short stacking energy: -209.898 Base-Backbone interact. energy: -1.080 local terms energy: -214.504747 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -715.488805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.488805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.874501 (E_RNA) where: Base-Base interactions energy: -510.473 where: short stacking energy: -199.934 Base-Backbone interact. energy: -1.235 local terms energy: -205.166076 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -634.596594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.596594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.089144 (E_RNA) where: Base-Base interactions energy: -460.111 where: short stacking energy: -173.843 Base-Backbone interact. energy: -1.785 local terms energy: -174.192762 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -593.084952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634242 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.381 local terms energy: -170.908230 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -34.468 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -558.880468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511259 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.285 local terms energy: -184.526910 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 31.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -817.258261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.397245 (E_RNA) where: Base-Base interactions energy: -583.441 where: short stacking energy: -235.862 Base-Backbone interact. energy: -0.483 local terms energy: -237.472828 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 4.139 (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: 8 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -783.601509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.601509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.136733 (E_RNA) where: Base-Base interactions energy: -553.500 where: short stacking energy: -243.465 Base-Backbone interact. energy: -0.772 local terms energy: -231.864930 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -741.413581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.413581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443550 (E_RNA) where: Base-Base interactions energy: -527.296 where: short stacking energy: -211.616 Base-Backbone interact. energy: 4.241 local terms energy: -224.388708 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 6.030 (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: 6 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -710.911106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370176 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -195.968 Base-Backbone interact. energy: -1.239 local terms energy: -204.686441 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.459 (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: 5 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -707.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.149132 (E_RNA) where: Base-Base interactions energy: -514.537 where: short stacking energy: -214.197 Base-Backbone interact. energy: 0.221 local terms energy: -195.833428 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -628.469298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.469298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.062562 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -180.619 Base-Backbone interact. energy: 0.832 local terms energy: -183.593658 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -614.016174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.016174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.770614 (E_RNA) where: Base-Base interactions energy: -445.720 where: short stacking energy: -165.080 Base-Backbone interact. energy: 0.106 local terms energy: -173.156610 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.754 (S_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: 67 Temperature: 1.350000 Total energy: -535.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796266 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -163.034 Base-Backbone interact. energy: 4.629 local terms energy: -165.315820 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 30.155 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -801.806779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.038846 (E_RNA) where: Base-Base interactions energy: -566.135 where: short stacking energy: -225.348 Base-Backbone interact. energy: 0.569 local terms energy: -240.473008 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -774.595372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.595372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.196176 (E_RNA) where: Base-Base interactions energy: -554.391 where: short stacking energy: -239.901 Base-Backbone interact. energy: -0.200 local terms energy: -223.605733 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 3.601 (S_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: 68 Temperature: 1.028571 Total energy: -752.661040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.661040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.321294 (E_RNA) where: Base-Base interactions energy: -535.399 where: short stacking energy: -218.829 Base-Backbone interact. energy: -0.227 local terms energy: -219.695351 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -706.439290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.439290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.476848 (E_RNA) where: Base-Base interactions energy: -514.322 where: short stacking energy: -202.820 Base-Backbone interact. energy: -0.577 local terms energy: -192.578136 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -680.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.066244 (E_RNA) where: Base-Base interactions energy: -492.750 where: short stacking energy: -200.356 Base-Backbone interact. energy: -0.633 local terms energy: -189.683303 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -638.673936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.673936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.645673 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -173.653 Base-Backbone interact. energy: 3.399 local terms energy: -195.718687 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -40.034 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -604.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421287 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -161.949 Base-Backbone interact. energy: 0.818 local terms energy: -185.752260 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 3.717 (S_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: 68 Temperature: 1.350000 Total energy: -498.330904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409321 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -142.611 Base-Backbone interact. energy: 0.858 local terms energy: -163.112124 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 35.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -813.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.092866 (E_RNA) where: Base-Base interactions energy: -578.182 where: short stacking energy: -225.827 Base-Backbone interact. energy: -0.120 local terms energy: -238.791361 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 3.469 (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: 4 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -763.304686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.304686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.455938 (E_RNA) where: Base-Base interactions energy: -553.189 where: short stacking energy: -207.920 Base-Backbone interact. energy: -1.381 local terms energy: -210.886084 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 2.151 (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: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -770.755377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.755377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.486764 (E_RNA) where: Base-Base interactions energy: -560.983 where: short stacking energy: -227.407 Base-Backbone interact. energy: -1.067 local terms energy: -213.436737 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 4.731 (S_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: 69 Temperature: 1.092857 Total energy: -731.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.351124 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -193.536 Base-Backbone interact. energy: 0.227 local terms energy: -214.539301 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 1.589 (S_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: 69 Temperature: 1.157143 Total energy: -710.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.214494 (E_RNA) where: Base-Base interactions energy: -505.655 where: short stacking energy: -219.883 Base-Backbone interact. energy: 0.132 local terms energy: -207.691877 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -664.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.442417 (E_RNA) where: Base-Base interactions energy: -461.097 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.839 local terms energy: -204.506227 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -606.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929403 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -178.564 Base-Backbone interact. energy: 0.535 local terms energy: -190.297664 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 4.567 (S_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: 69 Temperature: 1.350000 Total energy: -488.292576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.682408 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -138.395 Base-Backbone interact. energy: -1.673 local terms energy: -165.869627 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 37.390 (S_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: 70 Temperature: 0.900000 Total energy: -807.955767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.955767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.473424 (E_RNA) where: Base-Base interactions energy: -573.941 where: short stacking energy: -230.774 Base-Backbone interact. energy: 0.795 local terms energy: -238.326686 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 3.518 (S_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: 70 Temperature: 0.964286 Total energy: -782.939331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.939331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.299976 (E_RNA) where: Base-Base interactions energy: -566.619 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.801 local terms energy: -216.879974 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -46.838 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -772.776020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.776020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.995605 (E_RNA) where: Base-Base interactions energy: -559.018 where: short stacking energy: -224.552 Base-Backbone interact. energy: -3.979 local terms energy: -214.998083 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -745.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.303133 (E_RNA) where: Base-Base interactions energy: -541.538 where: short stacking energy: -209.879 Base-Backbone interact. energy: 6.187 local terms energy: -213.952507 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -671.384017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.384017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.441046 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -196.785 Base-Backbone interact. energy: -0.487 local terms energy: -194.342338 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 3.057 (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: 7 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -640.246932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.246932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.475004 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.098 local terms energy: -187.902679 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.228 (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: 3 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -608.138949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697252 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.225 local terms energy: -187.100613 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 3.558 (S_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: 70 Temperature: 1.350000 Total energy: -504.715651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999428 (E_RNA) where: Base-Base interactions energy: -355.842 where: short stacking energy: -132.779 Base-Backbone interact. energy: 0.057 local terms energy: -176.214872 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 27.284 (S_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: 71 Temperature: 0.900000 Total energy: -814.718550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.718550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.242474 (E_RNA) where: Base-Base interactions energy: -571.400 where: short stacking energy: -235.217 Base-Backbone interact. energy: -0.887 local terms energy: -246.955882 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -781.023801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.023801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.564800 (E_RNA) where: Base-Base interactions energy: -560.617 where: short stacking energy: -241.326 Base-Backbone interact. energy: -0.057 local terms energy: -223.890591 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -745.700921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.700921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.058181 (E_RNA) where: Base-Base interactions energy: -543.721 where: short stacking energy: -202.881 Base-Backbone interact. energy: 0.861 local terms energy: -204.198333 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -758.214060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.998256 (E_RNA) where: Base-Base interactions energy: -536.512 where: short stacking energy: -207.874 Base-Backbone interact. energy: -1.533 local terms energy: -225.953291 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 5.784 (S_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: 71 Temperature: 1.157143 Total energy: -690.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.317610 (E_RNA) where: Base-Base interactions energy: -490.027 where: short stacking energy: -207.452 Base-Backbone interact. energy: -0.340 local terms energy: -202.951268 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -623.415079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.415079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.192714 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.527 local terms energy: -205.412893 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 3.778 (S_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: 71 Temperature: 1.285714 Total energy: -640.871783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.871783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.427212 (E_RNA) where: Base-Base interactions energy: -463.385 where: short stacking energy: -185.956 Base-Backbone interact. energy: -1.869 local terms energy: -178.172733 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 2.555 (S_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: 71 Temperature: 1.350000 Total energy: -495.048712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.048712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.760557 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.582 local terms energy: -156.446366 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 27.712 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -802.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.250446 (E_RNA) where: Base-Base interactions energy: -571.544 where: short stacking energy: -225.111 Base-Backbone interact. energy: 0.431 local terms energy: -235.136928 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -790.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.990362 (E_RNA) where: Base-Base interactions energy: -556.218 where: short stacking energy: -234.389 Base-Backbone interact. energy: -0.009 local terms energy: -238.763251 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -767.200557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.200557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.653786 (E_RNA) where: Base-Base interactions energy: -549.953 where: short stacking energy: -217.137 Base-Backbone interact. energy: -4.083 local terms energy: -216.617722 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -731.387732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.387732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.304204 (E_RNA) where: Base-Base interactions energy: -543.235 where: short stacking energy: -207.548 Base-Backbone interact. energy: -0.571 local terms energy: -192.498355 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 4.916 (S_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: 72 Temperature: 1.157143 Total energy: -689.749231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.905419 (E_RNA) where: Base-Base interactions energy: -493.691 where: short stacking energy: -199.266 Base-Backbone interact. energy: 0.634 local terms energy: -199.847928 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 3.156 (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: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -630.622544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.622544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.062981 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -172.995 Base-Backbone interact. energy: -1.545 local terms energy: -191.104908 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -623.141301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.141301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.517836 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -175.010 Base-Backbone interact. energy: 2.107 local terms energy: -189.569377 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.123 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: 72 Temperature: 1.350000 Total energy: -468.323245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777680 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.532 local terms energy: -151.195262 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 29.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -816.098337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.917028 (E_RNA) where: Base-Base interactions energy: -566.794 where: short stacking energy: -221.946 Base-Backbone interact. energy: -1.375 local terms energy: -252.747616 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -801.019758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.019758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.689429 (E_RNA) where: Base-Base interactions energy: -557.578 where: short stacking energy: -244.309 Base-Backbone interact. energy: -0.592 local terms energy: -248.519373 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -788.822591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.822591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.342204 (E_RNA) where: Base-Base interactions energy: -548.950 where: short stacking energy: -218.842 Base-Backbone interact. energy: -0.980 local terms energy: -240.411340 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 1.520 (S_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: 73 Temperature: 1.092857 Total energy: -740.631142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.631142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.020065 (E_RNA) where: Base-Base interactions energy: -522.414 where: short stacking energy: -192.558 Base-Backbone interact. energy: 0.155 local terms energy: -221.761299 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 3.389 (S_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: 73 Temperature: 1.157143 Total energy: -663.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.799121 (E_RNA) where: Base-Base interactions energy: -479.314 where: short stacking energy: -188.265 Base-Backbone interact. energy: -2.109 local terms energy: -186.375435 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.937 (S_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: 73 Temperature: 1.221429 Total energy: -642.091914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.091914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.997005 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -176.575 Base-Backbone interact. energy: -0.492 local terms energy: -197.813468 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -38.923 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -641.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.029510 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -171.319 Base-Backbone interact. energy: 2.505 local terms energy: -188.769023 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 1.447 (S_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: 73 Temperature: 1.350000 Total energy: -422.209482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.209482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.139908 (E_RNA) where: Base-Base interactions energy: -303.245 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.987 local terms energy: -143.908411 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 25.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -819.127549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.127549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.637947 (E_RNA) where: Base-Base interactions energy: -571.113 where: short stacking energy: -258.998 Base-Backbone interact. energy: 0.169 local terms energy: -253.693945 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: 5.510 (S_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: 74 Temperature: 0.964286 Total energy: -787.156689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.156689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.141075 (E_RNA) where: Base-Base interactions energy: -566.166 where: short stacking energy: -224.037 Base-Backbone interact. energy: 1.446 local terms energy: -226.421052 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 3.984 (S_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: 74 Temperature: 1.028571 Total energy: -784.911825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.911825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.225056 (E_RNA) where: Base-Base interactions energy: -557.411 where: short stacking energy: -211.491 Base-Backbone interact. energy: 1.670 local terms energy: -230.484303 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -739.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.493319 (E_RNA) where: Base-Base interactions energy: -520.241 where: short stacking energy: -193.778 Base-Backbone interact. energy: -1.123 local terms energy: -220.129525 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -683.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.027864 (E_RNA) where: Base-Base interactions energy: -490.522 where: short stacking energy: -199.843 Base-Backbone interact. energy: -1.192 local terms energy: -195.313113 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -652.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.546428 (E_RNA) where: Base-Base interactions energy: -470.049 where: short stacking energy: -188.907 Base-Backbone interact. energy: 5.324 local terms energy: -189.822260 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -633.372773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.372773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.707170 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.373 local terms energy: -195.297966 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -438.943046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.943046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.353897 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -109.366 Base-Backbone interact. energy: 0.020 local terms energy: -159.283578 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 24.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -811.864573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.864573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649165 (E_RNA) where: Base-Base interactions energy: -562.663 where: short stacking energy: -246.990 Base-Backbone interact. energy: -2.799 local terms energy: -250.187815 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -770.077566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.077566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.485147 (E_RNA) where: Base-Base interactions energy: -539.053 where: short stacking energy: -210.917 Base-Backbone interact. energy: -0.749 local terms energy: -231.683725 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 1.408 (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: 2 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -767.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.763600 (E_RNA) where: Base-Base interactions energy: -548.775 where: short stacking energy: -217.924 Base-Backbone interact. energy: -0.730 local terms energy: -224.257942 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -733.463760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.463760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.548115 (E_RNA) where: Base-Base interactions energy: -531.557 where: short stacking energy: -199.699 Base-Backbone interact. energy: 2.355 local terms energy: -207.345579 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -669.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.530281 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.403 local terms energy: -194.438037 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 2.569 (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: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -685.640976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.284316 (E_RNA) where: Base-Base interactions energy: -494.116 where: short stacking energy: -202.568 Base-Backbone interact. energy: 2.844 local terms energy: -197.012665 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -603.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570326 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.916 local terms energy: -178.373916 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.524 (S_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: 75 Temperature: 1.350000 Total energy: -431.104960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454661 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -118.263 Base-Backbone interact. energy: -1.678 local terms energy: -141.270636 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 29.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -822.111202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.303806 (E_RNA) where: Base-Base interactions energy: -566.795 where: short stacking energy: -246.874 Base-Backbone interact. energy: -0.538 local terms energy: -258.971042 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -789.613864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.613864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.156919 (E_RNA) where: Base-Base interactions energy: -564.692 where: short stacking energy: -220.134 Base-Backbone interact. energy: -1.971 local terms energy: -224.494815 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -753.850627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.850627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.780519 (E_RNA) where: Base-Base interactions energy: -549.409 where: short stacking energy: -203.890 Base-Backbone interact. energy: -1.186 local terms energy: -205.186162 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -763.208584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.208584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.222974 (E_RNA) where: Base-Base interactions energy: -537.317 where: short stacking energy: -208.387 Base-Backbone interact. energy: -1.680 local terms energy: -229.226441 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -676.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.446840 (E_RNA) where: Base-Base interactions energy: -470.939 where: short stacking energy: -198.148 Base-Backbone interact. energy: 1.890 local terms energy: -209.397586 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -46.603 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -652.045251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.045251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.441960 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -181.707 Base-Backbone interact. energy: 0.101 local terms energy: -203.963244 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 2.397 (S_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: 76 Temperature: 1.285714 Total energy: -634.525822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.525822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.993141 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -168.273 Base-Backbone interact. energy: -1.309 local terms energy: -196.341733 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -38.511 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -472.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512215 (E_RNA) where: Base-Base interactions energy: -354.048 where: short stacking energy: -139.746 Base-Backbone interact. energy: 2.375 local terms energy: -150.839539 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 29.848 (S_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: 77 Temperature: 0.900000 Total energy: -822.824956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.824956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.547343 (E_RNA) where: Base-Base interactions energy: -580.573 where: short stacking energy: -252.315 Base-Backbone interact. energy: -0.313 local terms energy: -246.661353 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -773.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.225276 (E_RNA) where: Base-Base interactions energy: -549.996 where: short stacking energy: -206.041 Base-Backbone interact. energy: 0.825 local terms energy: -227.054366 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 2.265 (S_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: 77 Temperature: 1.028571 Total energy: -758.196343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.196343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.824833 (E_RNA) where: Base-Base interactions energy: -559.385 where: short stacking energy: -214.875 Base-Backbone interact. energy: -1.393 local terms energy: -200.046927 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -748.602043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.602043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.184372 (E_RNA) where: Base-Base interactions energy: -547.277 where: short stacking energy: -215.477 Base-Backbone interact. energy: 0.967 local terms energy: -205.873868 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -659.749155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.749155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.453395 (E_RNA) where: Base-Base interactions energy: -469.707 where: short stacking energy: -182.441 Base-Backbone interact. energy: 1.757 local terms energy: -195.504082 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -655.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.361604 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.929 local terms energy: -191.125288 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -612.801890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.801890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979720 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -156.142 Base-Backbone interact. energy: -1.944 local terms energy: -183.482255 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 2.178 (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: 77 Temperature: 1.350000 Total energy: -481.715578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.715578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341068 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -139.709 Base-Backbone interact. energy: -1.387 local terms energy: -158.964317 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 32.625 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -833.539290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.539290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.226502 (E_RNA) where: Base-Base interactions energy: -572.669 where: short stacking energy: -249.367 Base-Backbone interact. energy: -2.465 local terms energy: -263.092315 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -774.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.766987 (E_RNA) where: Base-Base interactions energy: -559.293 where: short stacking energy: -211.145 Base-Backbone interact. energy: -0.417 local terms energy: -216.057218 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -747.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.651348 (E_RNA) where: Base-Base interactions energy: -552.635 where: short stacking energy: -219.171 Base-Backbone interact. energy: 4.220 local terms energy: -200.236406 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.718 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -736.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.237387 (E_RNA) where: Base-Base interactions energy: -536.116 where: short stacking energy: -213.060 Base-Backbone interact. energy: 0.548 local terms energy: -206.668790 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -678.233184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.233184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.790377 (E_RNA) where: Base-Base interactions energy: -479.425 where: short stacking energy: -194.567 Base-Backbone interact. energy: 0.064 local terms energy: -204.428870 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -628.727591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723380 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -184.404 Base-Backbone interact. energy: 0.369 local terms energy: -201.711918 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 4.996 (S_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: 78 Temperature: 1.285714 Total energy: -617.238045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.238045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.670919 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.620 local terms energy: -166.736992 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 1.433 (S_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: 78 Temperature: 1.350000 Total energy: -455.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.021967 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -121.693 Base-Backbone interact. energy: -1.415 local terms energy: -151.777068 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 28.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -818.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.776126 (E_RNA) where: Base-Base interactions energy: -562.537 where: short stacking energy: -247.596 Base-Backbone interact. energy: -1.171 local terms energy: -259.069008 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -771.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.172005 (E_RNA) where: Base-Base interactions energy: -563.232 where: short stacking energy: -218.709 Base-Backbone interact. energy: 5.548 local terms energy: -215.487668 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -776.932051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.932051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.271987 (E_RNA) where: Base-Base interactions energy: -557.524 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.826 local terms energy: -219.922572 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -746.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.969438 (E_RNA) where: Base-Base interactions energy: -543.714 where: short stacking energy: -209.807 Base-Backbone interact. energy: -1.064 local terms energy: -206.191946 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -689.191199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.191199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.330292 (E_RNA) where: Base-Base interactions energy: -487.715 where: short stacking energy: -195.013 Base-Backbone interact. energy: -1.887 local terms energy: -203.729134 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 4.139 (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: 3 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -691.131745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.131745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.919901 (E_RNA) where: Base-Base interactions energy: -488.645 where: short stacking energy: -198.460 Base-Backbone interact. energy: -1.669 local terms energy: -202.606425 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.788 (S_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: 79 Temperature: 1.285714 Total energy: -628.116436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.116436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.728888 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -176.990 Base-Backbone interact. energy: 0.711 local terms energy: -190.595423 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 2.612 (S_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: 79 Temperature: 1.350000 Total energy: -460.660947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.660947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.031766 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -135.293 Base-Backbone interact. energy: -1.094 local terms energy: -157.864945 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 29.371 (S_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: 80 Temperature: 0.900000 Total energy: -838.126996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.126996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.324598 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.764 local terms energy: -266.965269 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: 4.198 (S_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: 80 Temperature: 0.964286 Total energy: -785.477577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.477577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.074169 (E_RNA) where: Base-Base interactions energy: -574.814 where: short stacking energy: -226.870 Base-Backbone interact. energy: 5.896 local terms energy: -217.156581 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -54.345 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -773.491382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.491382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.317197 (E_RNA) where: Base-Base interactions energy: -563.403 where: short stacking energy: -224.128 Base-Backbone interact. energy: -0.774 local terms energy: -211.139947 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -729.027009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.691641 (E_RNA) where: Base-Base interactions energy: -530.771 where: short stacking energy: -213.030 Base-Backbone interact. energy: -0.395 local terms energy: -200.525612 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -682.663022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.663022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.441876 (E_RNA) where: Base-Base interactions energy: -481.710 where: short stacking energy: -187.897 Base-Backbone interact. energy: 0.792 local terms energy: -203.523456 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 1.779 (S_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: 80 Temperature: 1.221429 Total energy: -656.068714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.068714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.728523 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.291 local terms energy: -206.611611 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -597.038142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.038142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222785 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -152.697 Base-Backbone interact. energy: -1.346 local terms energy: -188.154519 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -486.204453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.204453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672582 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -144.602 Base-Backbone interact. energy: 2.069 local terms energy: -138.098591 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 30.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -840.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.501756 (E_RNA) where: Base-Base interactions energy: -583.677 where: short stacking energy: -253.522 Base-Backbone interact. energy: -0.915 local terms energy: -259.909799 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: 4.467 (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: 6 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -786.634008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.634008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.243509 (E_RNA) where: Base-Base interactions energy: -560.203 where: short stacking energy: -215.815 Base-Backbone interact. energy: -0.613 local terms energy: -226.428174 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -54.894 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: 4 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -769.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.839560 (E_RNA) where: Base-Base interactions energy: -552.760 where: short stacking energy: -215.418 Base-Backbone interact. energy: 5.632 local terms energy: -223.711374 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -50.150 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -731.524180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.807287 (E_RNA) where: Base-Base interactions energy: -526.767 where: short stacking energy: -201.073 Base-Backbone interact. energy: -1.721 local terms energy: -206.318744 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 3.283 (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: 3 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -693.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.169578 (E_RNA) where: Base-Base interactions energy: -490.529 where: short stacking energy: -202.956 Base-Backbone interact. energy: -0.700 local terms energy: -203.940380 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -666.273484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.273484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.878579 (E_RNA) where: Base-Base interactions energy: -479.870 where: short stacking energy: -188.375 Base-Backbone interact. energy: 1.536 local terms energy: -191.543925 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -650.238514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.238514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.310986 (E_RNA) where: Base-Base interactions energy: -463.626 where: short stacking energy: -191.152 Base-Backbone interact. energy: 5.091 local terms energy: -192.776429 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -479.388468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.388468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155844 (E_RNA) where: Base-Base interactions energy: -347.551 where: short stacking energy: -148.889 Base-Backbone interact. energy: 1.560 local terms energy: -157.165213 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 23.767 (S_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: 82 Temperature: 0.900000 Total energy: -803.622392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.622392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.149467 (E_RNA) where: Base-Base interactions energy: -563.505 where: short stacking energy: -247.808 Base-Backbone interact. energy: -0.461 local terms energy: -244.183589 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -779.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.136210 (E_RNA) where: Base-Base interactions energy: -559.461 where: short stacking energy: -210.976 Base-Backbone interact. energy: -0.499 local terms energy: -221.175388 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -758.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.672878 (E_RNA) where: Base-Base interactions energy: -564.975 where: short stacking energy: -204.495 Base-Backbone interact. energy: 5.260 local terms energy: -199.957931 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -732.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.604339 (E_RNA) where: Base-Base interactions energy: -531.138 where: short stacking energy: -206.478 Base-Backbone interact. energy: -0.218 local terms energy: -205.248505 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 3.683 (S_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: 82 Temperature: 1.157143 Total energy: -712.255925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.255925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.511808 (E_RNA) where: Base-Base interactions energy: -492.746 where: short stacking energy: -193.996 Base-Backbone interact. energy: 0.354 local terms energy: -220.119843 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -46.475 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: 5 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -672.612554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.825277 (E_RNA) where: Base-Base interactions energy: -476.474 where: short stacking energy: -201.722 Base-Backbone interact. energy: -0.467 local terms energy: -198.884454 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -658.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.238823 (E_RNA) where: Base-Base interactions energy: -478.128 where: short stacking energy: -186.130 Base-Backbone interact. energy: 2.696 local terms energy: -183.806922 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -468.251606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.251606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.690498 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -135.777 Base-Backbone interact. energy: -1.195 local terms energy: -139.704114 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 19.439 (S_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: 83 Temperature: 0.900000 Total energy: -806.274491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.274491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.941013 (E_RNA) where: Base-Base interactions energy: -565.573 where: short stacking energy: -231.661 Base-Backbone interact. energy: -1.593 local terms energy: -243.774240 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -779.140813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.140813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.062860 (E_RNA) where: Base-Base interactions energy: -564.037 where: short stacking energy: -213.074 Base-Backbone interact. energy: -0.510 local terms energy: -216.514930 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 1.922 (S_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: 83 Temperature: 1.028571 Total energy: -738.596472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.620006 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -210.086 Base-Backbone interact. energy: -1.013 local terms energy: -191.168428 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.957 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -741.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.503573 (E_RNA) where: Base-Base interactions energy: -544.695 where: short stacking energy: -214.836 Base-Backbone interact. energy: -0.732 local terms energy: -200.075702 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -718.170845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.961405 (E_RNA) where: Base-Base interactions energy: -521.189 where: short stacking energy: -216.881 Base-Backbone interact. energy: -1.670 local terms energy: -196.102237 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -54.464 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -639.711918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.711918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697376 (E_RNA) where: Base-Base interactions energy: -455.078 where: short stacking energy: -181.980 Base-Backbone interact. energy: 2.381 local terms energy: -190.999959 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 3.985 (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: 5 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -664.028491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.028491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.131185 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.625 local terms energy: -190.187512 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 2.103 (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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -477.532866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.175061 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -137.788 Base-Backbone interact. energy: 0.257 local terms energy: -153.913516 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 23.642 (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: 84 Temperature: 0.900000 Total energy: -831.031210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.031210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.837646 (E_RNA) where: Base-Base interactions energy: -601.242 where: short stacking energy: -245.815 Base-Backbone interact. energy: -1.152 local terms energy: -232.443648 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -783.841099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.841099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.926873 (E_RNA) where: Base-Base interactions energy: -564.804 where: short stacking energy: -219.810 Base-Backbone interact. energy: 0.541 local terms energy: -221.663870 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 2.086 (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: 4 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -726.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.896798 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -206.596 Base-Backbone interact. energy: 0.811 local terms energy: -200.765179 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -728.773318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.773318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.670721 (E_RNA) where: Base-Base interactions energy: -515.381 where: short stacking energy: -199.101 Base-Backbone interact. energy: -0.914 local terms energy: -215.375734 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 2.897 (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: 3 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -734.275879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.275879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.527081 (E_RNA) where: Base-Base interactions energy: -528.457 where: short stacking energy: -207.831 Base-Backbone interact. energy: -3.434 local terms energy: -202.636370 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -51.204 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: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -657.595670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.595670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.947624 (E_RNA) where: Base-Base interactions energy: -468.450 where: short stacking energy: -181.749 Base-Backbone interact. energy: 2.698 local terms energy: -194.195379 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 2.352 (S_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: 84 Temperature: 1.285714 Total energy: -653.197105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.197105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.000853 (E_RNA) where: Base-Base interactions energy: -453.592 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.158 local terms energy: -203.251438 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 3.804 (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: 84 Temperature: 1.350000 Total energy: -494.209065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.209065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.574023 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -148.967 Base-Backbone interact. energy: -2.231 local terms energy: -152.602684 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 20.365 (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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -846.367761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.367761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.599594 (E_RNA) where: Base-Base interactions energy: -601.378 where: short stacking energy: -244.257 Base-Backbone interact. energy: -0.673 local terms energy: -248.548440 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -788.731976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.731976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.638805 (E_RNA) where: Base-Base interactions energy: -563.614 where: short stacking energy: -215.413 Base-Backbone interact. energy: -1.407 local terms energy: -226.617734 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 2.907 (S_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: 85 Temperature: 1.028571 Total energy: -736.337674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.337674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.179386 (E_RNA) where: Base-Base interactions energy: -523.486 where: short stacking energy: -212.698 Base-Backbone interact. energy: -1.436 local terms energy: -212.257391 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -45.779 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -754.338050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.338050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029163 (E_RNA) where: Base-Base interactions energy: -526.284 where: short stacking energy: -219.178 Base-Backbone interact. energy: -2.781 local terms energy: -225.964420 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -55.604 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: 2 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -737.815784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.815784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.494375 (E_RNA) where: Base-Base interactions energy: -535.732 where: short stacking energy: -202.731 Base-Backbone interact. energy: -2.365 local terms energy: -202.396954 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -662.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.881988 (E_RNA) where: Base-Base interactions energy: -472.791 where: short stacking energy: -181.125 Base-Backbone interact. energy: -0.649 local terms energy: -190.441776 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -621.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.489779 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.698 local terms energy: -181.231016 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 2.510 (S_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: 85 Temperature: 1.350000 Total energy: -451.243006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.446206 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -132.095 Base-Backbone interact. energy: -3.064 local terms energy: -151.141301 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 34.203 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -831.384990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.384990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.411076 (E_RNA) where: Base-Base interactions energy: -581.950 where: short stacking energy: -247.331 Base-Backbone interact. energy: -3.209 local terms energy: -250.252281 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -791.752772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.752772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.342746 (E_RNA) where: Base-Base interactions energy: -569.973 where: short stacking energy: -215.138 Base-Backbone interact. energy: -2.330 local terms energy: -221.039008 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 1.590 (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: 3 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -746.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.110560 (E_RNA) where: Base-Base interactions energy: -534.001 where: short stacking energy: -209.741 Base-Backbone interact. energy: -0.737 local terms energy: -211.373051 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.848 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: 4 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -712.211666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.132363 (E_RNA) where: Base-Base interactions energy: -498.011 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.888 local terms energy: -214.233318 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -46.763 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -729.495955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.495955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.615058 (E_RNA) where: Base-Base interactions energy: -537.450 where: short stacking energy: -221.706 Base-Backbone interact. energy: -1.528 local terms energy: -193.636665 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 3.119 (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: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -686.928740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.928740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.182536 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -196.234 Base-Backbone interact. energy: 0.588 local terms energy: -192.657513 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 5.254 (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: 7 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -626.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.101835 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -173.789 Base-Backbone interact. energy: -1.910 local terms energy: -188.628291 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -485.908816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.987683 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.895 local terms energy: -179.278433 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -846.333827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.333827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.198903 (E_RNA) where: Base-Base interactions energy: -602.325 where: short stacking energy: -247.943 Base-Backbone interact. energy: 0.074 local terms energy: -247.947212 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -790.748818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.748818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695329 (E_RNA) where: Base-Base interactions energy: -549.750 where: short stacking energy: -214.727 Base-Backbone interact. energy: -1.208 local terms energy: -241.736812 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 1.947 (S_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: 87 Temperature: 1.028571 Total energy: -751.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.010580 (E_RNA) where: Base-Base interactions energy: -533.884 where: short stacking energy: -219.555 Base-Backbone interact. energy: -1.052 local terms energy: -217.074711 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -56.649 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -748.945915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.945915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.179430 (E_RNA) where: Base-Base interactions energy: -533.264 where: short stacking energy: -206.349 Base-Backbone interact. energy: -1.525 local terms energy: -217.390667 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -712.089415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.089415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.643134 (E_RNA) where: Base-Base interactions energy: -500.036 where: short stacking energy: -199.579 Base-Backbone interact. energy: 2.290 local terms energy: -215.897016 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -684.231632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.231632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.402583 (E_RNA) where: Base-Base interactions energy: -496.420 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.200 local terms energy: -190.781791 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -613.863388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.863388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239976 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -171.543 Base-Backbone interact. energy: 3.927 local terms energy: -172.249966 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -39.332 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: 87 Temperature: 1.350000 Total energy: -471.603655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.826767 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -133.705 Base-Backbone interact. energy: -1.075 local terms energy: -134.141795 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 16.223 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -816.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.667737 (E_RNA) where: Base-Base interactions energy: -574.244 where: short stacking energy: -236.120 Base-Backbone interact. energy: -1.010 local terms energy: -245.414390 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -759.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.123699 (E_RNA) where: Base-Base interactions energy: -536.504 where: short stacking energy: -215.555 Base-Backbone interact. energy: -1.597 local terms energy: -224.023127 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 2.984 (S_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: 88 Temperature: 1.028571 Total energy: -749.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.470867 (E_RNA) where: Base-Base interactions energy: -516.589 where: short stacking energy: -201.668 Base-Backbone interact. energy: -1.359 local terms energy: -231.522457 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -53.070 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: 2 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -744.179377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.179377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.609924 (E_RNA) where: Base-Base interactions energy: -538.091 where: short stacking energy: -218.001 Base-Backbone interact. energy: -0.717 local terms energy: -209.801897 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 4.431 (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: 4 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -716.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.063853 (E_RNA) where: Base-Base interactions energy: -510.859 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.831 local terms energy: -205.374431 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -701.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.817015 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -204.005 Base-Backbone interact. energy: -0.660 local terms energy: -212.193442 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -620.021926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.021926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.874607 (E_RNA) where: Base-Base interactions energy: -448.207 where: short stacking energy: -176.228 Base-Backbone interact. energy: 0.404 local terms energy: -177.072257 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 4.853 (S_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: 88 Temperature: 1.350000 Total energy: -490.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.060027 (E_RNA) where: Base-Base interactions energy: -352.552 where: short stacking energy: -136.282 Base-Backbone interact. energy: -1.367 local terms energy: -155.140877 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 18.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -828.015848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.015848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.781006 (E_RNA) where: Base-Base interactions energy: -585.578 where: short stacking energy: -248.720 Base-Backbone interact. energy: -0.545 local terms energy: -246.658012 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -771.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.103741 (E_RNA) where: Base-Base interactions energy: -553.733 where: short stacking energy: -232.754 Base-Backbone interact. energy: -1.292 local terms energy: -217.078742 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -51.690 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: 6 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -772.389326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.389326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.712231 (E_RNA) where: Base-Base interactions energy: -560.511 where: short stacking energy: -221.078 Base-Backbone interact. energy: -0.223 local terms energy: -213.978002 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -730.022298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.022298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.386418 (E_RNA) where: Base-Base interactions energy: -531.752 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.697 local terms energy: -200.937274 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -708.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.686329 (E_RNA) where: Base-Base interactions energy: -499.195 where: short stacking energy: -190.177 Base-Backbone interact. energy: -1.725 local terms energy: -208.766858 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -45.051 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: 5 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -704.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.492357 (E_RNA) where: Base-Base interactions energy: -495.845 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.599 local terms energy: -212.049068 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 4.340 (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: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -647.114437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.114437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.466607 (E_RNA) where: Base-Base interactions energy: -478.061 where: short stacking energy: -192.935 Base-Backbone interact. energy: -0.525 local terms energy: -169.880838 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -44.434 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -489.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.420982 (E_RNA) where: Base-Base interactions energy: -354.340 where: short stacking energy: -145.846 Base-Backbone interact. energy: 0.535 local terms energy: -152.616457 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 17.257 (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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -823.671049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.671049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.727228 (E_RNA) where: Base-Base interactions energy: -583.248 where: short stacking energy: -241.015 Base-Backbone interact. energy: 0.246 local terms energy: -244.725150 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 4.056 (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: 90 Temperature: 0.964286 Total energy: -794.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.691394 (E_RNA) where: Base-Base interactions energy: -573.073 where: short stacking energy: -243.465 Base-Backbone interact. energy: 0.277 local terms energy: -221.895472 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -57.777 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: 6 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -763.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.695480 (E_RNA) where: Base-Base interactions energy: -550.258 where: short stacking energy: -219.622 Base-Backbone interact. energy: 0.093 local terms energy: -216.529668 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -721.686568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.686568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.716942 (E_RNA) where: Base-Base interactions energy: -512.658 where: short stacking energy: -196.780 Base-Backbone interact. energy: -1.205 local terms energy: -210.853781 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -701.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.804603 (E_RNA) where: Base-Base interactions energy: -514.112 where: short stacking energy: -193.584 Base-Backbone interact. energy: -1.785 local terms energy: -187.907320 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 1.823 (S_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: 90 Temperature: 1.221429 Total energy: -680.244943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.244943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.017493 (E_RNA) where: Base-Base interactions energy: -501.126 where: short stacking energy: -185.766 Base-Backbone interact. energy: -0.458 local terms energy: -183.434041 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 4.773 (S_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: 90 Temperature: 1.285714 Total energy: -649.876297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.876297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.470304 (E_RNA) where: Base-Base interactions energy: -473.239 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.300 local terms energy: -176.930692 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -442.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336106 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -121.394 Base-Backbone interact. energy: -2.315 local terms energy: -166.640127 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 17.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -820.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.692316 (E_RNA) where: Base-Base interactions energy: -572.510 where: short stacking energy: -225.774 Base-Backbone interact. energy: -0.556 local terms energy: -251.625810 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -785.327190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.327190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.392246 (E_RNA) where: Base-Base interactions energy: -562.893 where: short stacking energy: -231.542 Base-Backbone interact. energy: 0.093 local terms energy: -222.591504 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -759.835925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.835925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.262011 (E_RNA) where: Base-Base interactions energy: -541.246 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.776 local terms energy: -220.240596 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -714.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.083859 (E_RNA) where: Base-Base interactions energy: -509.786 where: short stacking energy: -194.581 Base-Backbone interact. energy: -0.324 local terms energy: -204.973833 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -39.951 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -722.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.245147 (E_RNA) where: Base-Base interactions energy: -503.664 where: short stacking energy: -204.460 Base-Backbone interact. energy: 3.419 local terms energy: -225.000202 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 3.117 (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: 5 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -669.894814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.782166 (E_RNA) where: Base-Base interactions energy: -465.421 where: short stacking energy: -187.719 Base-Backbone interact. energy: -1.145 local terms energy: -207.216394 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 3.887 (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: 7 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -651.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.942144 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.524 local terms energy: -187.450577 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 3.586 (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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -458.950422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.513667 (E_RNA) where: Base-Base interactions energy: -350.734 where: short stacking energy: -136.389 Base-Backbone interact. energy: 1.756 local terms energy: -132.535387 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 22.563 (S_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: 92 Temperature: 0.900000 Total energy: -823.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.589843 (E_RNA) where: Base-Base interactions energy: -586.094 where: short stacking energy: -230.947 Base-Backbone interact. energy: -0.731 local terms energy: -239.764893 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -782.876309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.876309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.350083 (E_RNA) where: Base-Base interactions energy: -549.821 where: short stacking energy: -236.101 Base-Backbone interact. energy: -0.331 local terms energy: -233.197771 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -60.762 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -778.968413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.968413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.577766 (E_RNA) where: Base-Base interactions energy: -548.956 where: short stacking energy: -227.949 Base-Backbone interact. energy: 6.035 local terms energy: -237.656738 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -53.805 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -690.787733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.787733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.390958 (E_RNA) where: Base-Base interactions energy: -500.870 where: short stacking energy: -192.228 Base-Backbone interact. energy: -1.037 local terms energy: -190.483281 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.603 (S_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: 92 Temperature: 1.157143 Total energy: -746.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.000779 (E_RNA) where: Base-Base interactions energy: -539.545 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.700 local terms energy: -209.755786 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -695.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.644608 (E_RNA) where: Base-Base interactions energy: -520.041 where: short stacking energy: -203.012 Base-Backbone interact. energy: -0.098 local terms energy: -177.505961 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 2.147 (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: 7 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -616.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.468977 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.072 local terms energy: -177.399219 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 9.846 (S_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: 92 Temperature: 1.350000 Total energy: -459.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656816 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -116.622 Base-Backbone interact. energy: 2.715 local terms energy: -142.671036 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 18.806 (S_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: 93 Temperature: 0.900000 Total energy: -832.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.042266 (E_RNA) where: Base-Base interactions energy: -579.228 where: short stacking energy: -230.466 Base-Backbone interact. energy: -2.671 local terms energy: -255.143158 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -771.214121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.214121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.995770 (E_RNA) where: Base-Base interactions energy: -557.018 where: short stacking energy: -217.233 Base-Backbone interact. energy: 0.278 local terms energy: -216.256389 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 1.782 (S_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: 93 Temperature: 1.028571 Total energy: -779.053375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.053375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.422828 (E_RNA) where: Base-Base interactions energy: -540.378 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.673 local terms energy: -238.371491 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -745.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.168919 (E_RNA) where: Base-Base interactions energy: -538.064 where: short stacking energy: -195.382 Base-Backbone interact. energy: -0.395 local terms energy: -210.709840 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -677.097563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.222403 (E_RNA) where: Base-Base interactions energy: -502.187 where: short stacking energy: -187.862 Base-Backbone interact. energy: 0.214 local terms energy: -176.249378 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.270 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -700.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.262061 (E_RNA) where: Base-Base interactions energy: -498.374 where: short stacking energy: -196.970 Base-Backbone interact. energy: -1.164 local terms energy: -203.724169 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -648.651274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.651274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.952872 (E_RNA) where: Base-Base interactions energy: -484.506 where: short stacking energy: -186.718 Base-Backbone interact. energy: 1.560 local terms energy: -167.007210 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 1.302 (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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -527.167763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690069 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -154.803 Base-Backbone interact. energy: -1.219 local terms energy: -148.553273 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 17.522 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -833.413882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.413882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.907894 (E_RNA) where: Base-Base interactions energy: -592.717 where: short stacking energy: -238.134 Base-Backbone interact. energy: -1.022 local terms energy: -244.169116 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -780.933388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.933388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.374839 (E_RNA) where: Base-Base interactions energy: -555.147 where: short stacking energy: -212.175 Base-Backbone interact. energy: 1.142 local terms energy: -228.369798 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 1.441 (S_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: 94 Temperature: 1.028571 Total energy: -743.426206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.426206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.187695 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -210.985 Base-Backbone interact. energy: -1.441 local terms energy: -220.503934 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -744.478827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.478827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.284011 (E_RNA) where: Base-Base interactions energy: -551.900 where: short stacking energy: -209.820 Base-Backbone interact. energy: 0.463 local terms energy: -196.846342 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -734.259126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.259126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.106290 (E_RNA) where: Base-Base interactions energy: -533.606 where: short stacking energy: -213.186 Base-Backbone interact. energy: -1.112 local terms energy: -203.388446 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -678.785091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.785091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.752447 (E_RNA) where: Base-Base interactions energy: -484.301 where: short stacking energy: -196.014 Base-Backbone interact. energy: -0.255 local terms energy: -195.196228 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -646.874509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.874509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.892421 (E_RNA) where: Base-Base interactions energy: -469.685 where: short stacking energy: -188.697 Base-Backbone interact. energy: -0.612 local terms energy: -177.594551 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -537.756853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102463 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.772 local terms energy: -156.853944 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 17.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -836.761060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.761060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.704393 (E_RNA) where: Base-Base interactions energy: -601.843 where: short stacking energy: -233.301 Base-Backbone interact. energy: 0.359 local terms energy: -238.220384 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -774.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.711383 (E_RNA) where: Base-Base interactions energy: -548.296 where: short stacking energy: -221.997 Base-Backbone interact. energy: -0.715 local terms energy: -225.700927 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -739.221023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.712510 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -206.895 Base-Backbone interact. energy: -1.763 local terms energy: -214.085841 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -743.063572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.063572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.561052 (E_RNA) where: Base-Base interactions energy: -528.368 where: short stacking energy: -220.256 Base-Backbone interact. energy: -2.034 local terms energy: -216.158575 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 3.497 (S_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: 95 Temperature: 1.157143 Total energy: -730.330862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.040535 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -205.279 Base-Backbone interact. energy: -1.256 local terms energy: -217.891189 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -675.204162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.204162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.120872 (E_RNA) where: Base-Base interactions energy: -491.584 where: short stacking energy: -201.031 Base-Backbone interact. energy: -1.214 local terms energy: -183.322317 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -652.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.672161 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -191.154 Base-Backbone interact. energy: -1.884 local terms energy: -196.587949 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 3.484 (S_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: 95 Temperature: 1.350000 Total energy: -496.825531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.228189 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -136.748 Base-Backbone interact. energy: 5.477 local terms energy: -155.020820 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 18.403 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -816.677613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.677613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.014760 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -240.479 Base-Backbone interact. energy: -0.861 local terms energy: -247.758312 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 4.337 (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: 3 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -765.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.287646 (E_RNA) where: Base-Base interactions energy: -536.431 where: short stacking energy: -220.376 Base-Backbone interact. energy: -1.442 local terms energy: -227.414970 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -775.798131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.798131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.512247 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -225.221 Base-Backbone interact. energy: 0.497 local terms energy: -224.967841 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -746.293827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.282603 (E_RNA) where: Base-Base interactions energy: -535.655 where: short stacking energy: -219.670 Base-Backbone interact. energy: 0.253 local terms energy: -213.880002 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 2.989 (S_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: 96 Temperature: 1.157143 Total energy: -690.649879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.649879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.371952 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -193.368 Base-Backbone interact. energy: 0.054 local terms energy: -205.638311 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 1.722 (S_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: 96 Temperature: 1.221429 Total energy: -739.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.286115 (E_RNA) where: Base-Base interactions energy: -533.247 where: short stacking energy: -212.115 Base-Backbone interact. energy: 0.506 local terms energy: -211.545289 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -52.431 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -642.106900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.198001 (E_RNA) where: Base-Base interactions energy: -475.431 where: short stacking energy: -184.626 Base-Backbone interact. energy: -0.844 local terms energy: -170.923283 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 5.091 (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: 96 Temperature: 1.350000 Total energy: -543.950906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600983 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.867 local terms energy: -180.653748 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 17.650 (S_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: 97 Temperature: 0.900000 Total energy: -827.900775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.900775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.123716 (E_RNA) where: Base-Base interactions energy: -591.782 where: short stacking energy: -241.485 Base-Backbone interact. energy: -2.053 local terms energy: -238.288590 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -780.239188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.239188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.748782 (E_RNA) where: Base-Base interactions energy: -556.516 where: short stacking energy: -224.523 Base-Backbone interact. energy: -2.153 local terms energy: -225.079815 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -762.835424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.835424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.126961 (E_RNA) where: Base-Base interactions energy: -538.757 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.057 local terms energy: -224.313174 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -47.935 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: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -727.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.260039 (E_RNA) where: Base-Base interactions energy: -519.308 where: short stacking energy: -192.333 Base-Backbone interact. energy: -0.850 local terms energy: -209.102390 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -675.195624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.195624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.851823 (E_RNA) where: Base-Base interactions energy: -477.657 where: short stacking energy: -199.005 Base-Backbone interact. energy: -0.337 local terms energy: -199.857486 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 2.656 (S_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: 97 Temperature: 1.221429 Total energy: -708.613683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.613683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.167204 (E_RNA) where: Base-Base interactions energy: -512.722 where: short stacking energy: -201.386 Base-Backbone interact. energy: -0.923 local terms energy: -198.522776 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 3.554 (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: 4 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -662.785027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.785027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.523506 (E_RNA) where: Base-Base interactions energy: -495.132 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.916 local terms energy: -177.474943 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 10.738 (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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -523.188746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616135 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -139.850 Base-Backbone interact. energy: -2.146 local terms energy: -158.805451 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 13.427 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -831.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.934966 (E_RNA) where: Base-Base interactions energy: -576.495 where: short stacking energy: -239.815 Base-Backbone interact. energy: -0.561 local terms energy: -258.878714 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -775.372621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.372621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.065846 (E_RNA) where: Base-Base interactions energy: -554.825 where: short stacking energy: -211.529 Base-Backbone interact. energy: -0.891 local terms energy: -225.350164 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 5.693 (S_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: 98 Temperature: 1.028571 Total energy: -768.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.990930 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -210.316 Base-Backbone interact. energy: -0.857 local terms energy: -223.997680 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -54.412 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -753.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.408468 (E_RNA) where: Base-Base interactions energy: -540.467 where: short stacking energy: -227.303 Base-Backbone interact. energy: -1.196 local terms energy: -212.746130 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -53.612 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -728.312409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.312409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.767684 (E_RNA) where: Base-Base interactions energy: -535.774 where: short stacking energy: -216.455 Base-Backbone interact. energy: 1.005 local terms energy: -196.998540 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -679.488397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.488397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.139411 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -191.819 Base-Backbone interact. energy: 1.423 local terms energy: -204.430216 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -652.163708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.758369 (E_RNA) where: Base-Base interactions energy: -484.838 where: short stacking energy: -193.083 Base-Backbone interact. energy: -0.587 local terms energy: -179.333900 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -501.274404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.274404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633706 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -149.241 Base-Backbone interact. energy: 2.669 local terms energy: -155.233888 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 19.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -820.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.626569 (E_RNA) where: Base-Base interactions energy: -586.797 where: short stacking energy: -248.171 Base-Backbone interact. energy: -1.354 local terms energy: -236.475681 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 4.289 (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: 99 Temperature: 0.964286 Total energy: -774.099437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.099437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.931000 (E_RNA) where: Base-Base interactions energy: -540.199 where: short stacking energy: -213.356 Base-Backbone interact. energy: -0.361 local terms energy: -237.370680 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 3.832 (S_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: 99 Temperature: 1.028571 Total energy: -768.662914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.662914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.942964 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -214.532 Base-Backbone interact. energy: -0.954 local terms energy: -227.905638 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -57.919 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -764.258233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.258233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196288 (E_RNA) where: Base-Base interactions energy: -529.772 where: short stacking energy: -218.941 Base-Backbone interact. energy: -2.469 local terms energy: -232.955660 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -58.420 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -729.086260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.086260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.258141 (E_RNA) where: Base-Base interactions energy: -537.627 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.083 local terms energy: -193.548668 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -56.681 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -668.306862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.306862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.055603 (E_RNA) where: Base-Base interactions energy: -470.657 where: short stacking energy: -189.621 Base-Backbone interact. energy: 2.962 local terms energy: -202.361004 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 1.749 (S_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: 99 Temperature: 1.285714 Total energy: -652.973882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.868620 (E_RNA) where: Base-Base interactions energy: -480.783 where: short stacking energy: -185.357 Base-Backbone interact. energy: -1.366 local terms energy: -173.719164 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -514.846051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.396175 (E_RNA) where: Base-Base interactions energy: -361.407 where: short stacking energy: -151.143 Base-Backbone interact. energy: 3.835 local terms energy: -175.824518 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 18.550 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -799.985134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.985134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.791780 (E_RNA) where: Base-Base interactions energy: -563.582 where: short stacking energy: -224.359 Base-Backbone interact. energy: 8.720 local terms energy: -248.929560 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -799.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.470469 (E_RNA) where: Base-Base interactions energy: -558.218 where: short stacking energy: -237.324 Base-Backbone interact. energy: -0.611 local terms energy: -244.640819 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -773.047983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.047983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.932208 (E_RNA) where: Base-Base interactions energy: -562.194 where: short stacking energy: -216.850 Base-Backbone interact. energy: -0.595 local terms energy: -212.143038 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 1.884 (S_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: 100 Temperature: 1.092857 Total energy: -763.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.300924 (E_RNA) where: Base-Base interactions energy: -558.869 where: short stacking energy: -232.431 Base-Backbone interact. energy: -0.251 local terms energy: -205.180798 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -55.621 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -749.323326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.323326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.732761 (E_RNA) where: Base-Base interactions energy: -542.880 where: short stacking energy: -221.871 Base-Backbone interact. energy: -1.515 local terms energy: -209.337195 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 4.409 (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: 7 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -655.645180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.645180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.094703 (E_RNA) where: Base-Base interactions energy: -483.415 where: short stacking energy: -184.303 Base-Backbone interact. energy: 4.080 local terms energy: -176.759126 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -45.712 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: 4 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -644.215218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.215218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.802459 (E_RNA) where: Base-Base interactions energy: -498.462 where: short stacking energy: -179.042 Base-Backbone interact. energy: -1.084 local terms energy: -147.256280 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 2.587 (S_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: 100 Temperature: 1.350000 Total energy: -477.421813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.421813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932029 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.682 local terms energy: -159.889234 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 20.510 (S_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: 101 Temperature: 0.900000 Total energy: -821.188627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.188627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.320778 (E_RNA) where: Base-Base interactions energy: -591.758 where: short stacking energy: -240.857 Base-Backbone interact. energy: -2.036 local terms energy: -231.527017 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -796.352371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.352371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.979310 (E_RNA) where: Base-Base interactions energy: -555.277 where: short stacking energy: -242.572 Base-Backbone interact. energy: -0.226 local terms energy: -244.476418 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 3.627 (S_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: 101 Temperature: 1.028571 Total energy: -765.813007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.574074 (E_RNA) where: Base-Base interactions energy: -564.925 where: short stacking energy: -213.626 Base-Backbone interact. energy: 0.380 local terms energy: -202.029321 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -767.227684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.227684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.813229 (E_RNA) where: Base-Base interactions energy: -551.005 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.392 local terms energy: -221.416468 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 5.586 (S_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: 101 Temperature: 1.157143 Total energy: -736.460249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.460249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.699072 (E_RNA) where: Base-Base interactions energy: -531.002 where: short stacking energy: -204.401 Base-Backbone interact. energy: -0.235 local terms energy: -205.461380 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -644.665847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.665847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.958302 (E_RNA) where: Base-Base interactions energy: -458.387 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.017 local terms energy: -191.554574 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 5.292 (S_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: 101 Temperature: 1.285714 Total energy: -631.696489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969512 (E_RNA) where: Base-Base interactions energy: -466.711 where: short stacking energy: -174.923 Base-Backbone interact. energy: 3.309 local terms energy: -176.567062 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -489.539033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.606006 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -135.766 Base-Backbone interact. energy: -1.574 local terms energy: -146.352743 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 13.067 (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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -837.407367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.407367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.214066 (E_RNA) where: Base-Base interactions energy: -608.807 where: short stacking energy: -247.941 Base-Backbone interact. energy: -0.336 local terms energy: -231.070699 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -785.842120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.842120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.820307 (E_RNA) where: Base-Base interactions energy: -536.770 where: short stacking energy: -236.916 Base-Backbone interact. energy: -1.381 local terms energy: -250.669389 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 2.978 (S_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: 102 Temperature: 1.028571 Total energy: -785.649046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.649046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.257186 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -213.097 Base-Backbone interact. energy: -0.236 local terms energy: -226.365121 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -745.601390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.601390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.622918 (E_RNA) where: Base-Base interactions energy: -530.846 where: short stacking energy: -198.716 Base-Backbone interact. energy: 1.100 local terms energy: -216.877075 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -59.289 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -745.355959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.355959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.786135 (E_RNA) where: Base-Base interactions energy: -536.162 where: short stacking energy: -207.537 Base-Backbone interact. energy: -0.931 local terms energy: -208.693736 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -666.229591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.229591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.346378 (E_RNA) where: Base-Base interactions energy: -463.467 where: short stacking energy: -186.574 Base-Backbone interact. energy: 1.550 local terms energy: -206.429278 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 2.117 (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: 102 Temperature: 1.285714 Total energy: -647.487712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.084904 (E_RNA) where: Base-Base interactions energy: -468.549 where: short stacking energy: -159.944 Base-Backbone interact. energy: 1.520 local terms energy: -184.056283 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -500.283563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929065 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -151.420 Base-Backbone interact. energy: 6.035 local terms energy: -141.284024 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 19.646 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -806.404031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.404031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.580817 (E_RNA) where: Base-Base interactions energy: -569.072 where: short stacking energy: -231.638 Base-Backbone interact. energy: -2.435 local terms energy: -239.073764 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -789.028880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.028880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.514242 (E_RNA) where: Base-Base interactions energy: -557.451 where: short stacking energy: -221.402 Base-Backbone interact. energy: -0.570 local terms energy: -234.493362 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 3.485 (S_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: 103 Temperature: 1.028571 Total energy: -772.647336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.535221 (E_RNA) where: Base-Base interactions energy: -545.408 where: short stacking energy: -230.996 Base-Backbone interact. energy: -0.548 local terms energy: -229.579407 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -773.464706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.464706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.940268 (E_RNA) where: Base-Base interactions energy: -547.141 where: short stacking energy: -221.723 Base-Backbone interact. energy: -0.138 local terms energy: -226.662067 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -61.729 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -746.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.726457 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -200.635 Base-Backbone interact. energy: 2.156 local terms energy: -218.983510 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 3.400 (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: 7 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -682.245145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.245145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.108203 (E_RNA) where: Base-Base interactions energy: -491.771 where: short stacking energy: -200.453 Base-Backbone interact. energy: -0.606 local terms energy: -191.731318 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 1.863 (S_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: 103 Temperature: 1.285714 Total energy: -658.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.160876 (E_RNA) where: Base-Base interactions energy: -496.520 where: short stacking energy: -188.313 Base-Backbone interact. energy: -0.993 local terms energy: -163.648384 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 2.655 (S_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: 103 Temperature: 1.350000 Total energy: -492.552243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.547381 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.856 local terms energy: -150.170066 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 19.995 (S_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: 104 Temperature: 0.900000 Total energy: -823.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.957654 (E_RNA) where: Base-Base interactions energy: -589.524 where: short stacking energy: -232.218 Base-Backbone interact. energy: -1.396 local terms energy: -236.037754 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 3.143 (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: 2 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -792.606241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.606241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.102061 (E_RNA) where: Base-Base interactions energy: -578.256 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.289 local terms energy: -217.556115 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -770.758706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.758706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.328695 (E_RNA) where: Base-Base interactions energy: -547.641 where: short stacking energy: -230.832 Base-Backbone interact. energy: -0.508 local terms energy: -223.179529 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -58.700 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -746.887440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.887440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.134031 (E_RNA) where: Base-Base interactions energy: -529.223 where: short stacking energy: -215.818 Base-Backbone interact. energy: -1.656 local terms energy: -219.254928 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 3.247 (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: 6 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -719.200396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.200396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.039322 (E_RNA) where: Base-Base interactions energy: -512.421 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.709 local terms energy: -209.909577 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 3.839 (S_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: 104 Temperature: 1.221429 Total energy: -670.929326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.929326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.747877 (E_RNA) where: Base-Base interactions energy: -477.684 where: short stacking energy: -187.771 Base-Backbone interact. energy: -0.786 local terms energy: -195.278662 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 2.819 (S_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: 104 Temperature: 1.285714 Total energy: -660.934255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.934255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.245716 (E_RNA) where: Base-Base interactions energy: -479.374 where: short stacking energy: -174.622 Base-Backbone interact. energy: 0.506 local terms energy: -183.377390 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 1.311 (S_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: 104 Temperature: 1.350000 Total energy: -513.204035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.204035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750287 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -152.751 Base-Backbone interact. energy: -2.551 local terms energy: -155.511571 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 21.546 (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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -829.512290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.512290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.019412 (E_RNA) where: Base-Base interactions energy: -596.845 where: short stacking energy: -239.906 Base-Backbone interact. energy: -0.373 local terms energy: -235.800902 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -801.173408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.173408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.454288 (E_RNA) where: Base-Base interactions energy: -573.191 where: short stacking energy: -225.900 Base-Backbone interact. energy: -1.901 local terms energy: -229.362015 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 3.281 (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: 3 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -785.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.962247 (E_RNA) where: Base-Base interactions energy: -555.350 where: short stacking energy: -224.369 Base-Backbone interact. energy: -0.335 local terms energy: -230.277641 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -59.327 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -759.349470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.349470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.326868 (E_RNA) where: Base-Base interactions energy: -532.064 where: short stacking energy: -204.513 Base-Backbone interact. energy: 0.226 local terms energy: -229.489214 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 1.977 (S_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: 105 Temperature: 1.157143 Total energy: -711.904010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.904010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.572575 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.286 local terms energy: -215.686119 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -653.599857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.617543 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -177.087 Base-Backbone interact. energy: 4.325 local terms energy: -201.840039 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -650.231820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.462769 (E_RNA) where: Base-Base interactions energy: -465.835 where: short stacking energy: -184.489 Base-Backbone interact. energy: -1.274 local terms energy: -188.353473 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -487.502913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800926 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.774 local terms energy: -154.818613 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 19.298 (S_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: 106 Temperature: 0.900000 Total energy: -809.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.262959 (E_RNA) where: Base-Base interactions energy: -570.457 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.893 local terms energy: -241.912508 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -805.194651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.194651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.304049 (E_RNA) where: Base-Base interactions energy: -578.458 where: short stacking energy: -237.667 Base-Backbone interact. energy: -1.085 local terms energy: -228.760748 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 3.109 (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: 3 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -793.690622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.690622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.302164 (E_RNA) where: Base-Base interactions energy: -553.914 where: short stacking energy: -238.011 Base-Backbone interact. energy: -0.565 local terms energy: -239.822642 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -63.165 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -715.737116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.737116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.286340 (E_RNA) where: Base-Base interactions energy: -514.772 where: short stacking energy: -198.737 Base-Backbone interact. energy: -0.450 local terms energy: -203.064573 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -675.160141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.160141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.763893 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -194.985 Base-Backbone interact. energy: 2.650 local terms energy: -195.923341 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -50.643 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: 8 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -696.540750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.540750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.249640 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -197.402 Base-Backbone interact. energy: -1.332 local terms energy: -208.111004 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -683.648188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.648188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.930699 (E_RNA) where: Base-Base interactions energy: -491.310 where: short stacking energy: -191.276 Base-Backbone interact. energy: -1.470 local terms energy: -202.150654 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 11.283 (S_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: 106 Temperature: 1.350000 Total energy: -484.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.903168 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.241 local terms energy: -155.630580 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 26.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -827.367060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.367060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.051916 (E_RNA) where: Base-Base interactions energy: -597.329 where: short stacking energy: -238.029 Base-Backbone interact. energy: -0.061 local terms energy: -235.662001 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 5.685 (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: 3 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -786.210856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.210856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.454140 (E_RNA) where: Base-Base interactions energy: -545.985 where: short stacking energy: -225.330 Base-Backbone interact. energy: 0.718 local terms energy: -241.187190 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -792.739965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.739965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.257813 (E_RNA) where: Base-Base interactions energy: -555.810 where: short stacking energy: -222.488 Base-Backbone interact. energy: -0.891 local terms energy: -239.556190 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 3.518 (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: 6 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -725.217922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.217922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.644856 (E_RNA) where: Base-Base interactions energy: -501.585 where: short stacking energy: -198.444 Base-Backbone interact. energy: -1.143 local terms energy: -226.917264 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -671.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.923343 (E_RNA) where: Base-Base interactions energy: -475.473 where: short stacking energy: -183.892 Base-Backbone interact. energy: 0.150 local terms energy: -201.601210 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -700.176858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.176858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.940890 (E_RNA) where: Base-Base interactions energy: -512.318 where: short stacking energy: -201.284 Base-Backbone interact. energy: -0.933 local terms energy: -190.689567 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 3.764 (S_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: 107 Temperature: 1.285714 Total energy: -664.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.967323 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.540 local terms energy: -194.107750 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 5.266 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -523.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921832 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -152.756 Base-Backbone interact. energy: -1.540 local terms energy: -172.911341 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 15.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -821.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.548171 (E_RNA) where: Base-Base interactions energy: -584.800 where: short stacking energy: -238.730 Base-Backbone interact. energy: -2.243 local terms energy: -237.506094 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -764.740974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.740974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.422150 (E_RNA) where: Base-Base interactions energy: -551.098 where: short stacking energy: -221.003 Base-Backbone interact. energy: -0.298 local terms energy: -214.025889 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.113 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: 2 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -775.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.391577 (E_RNA) where: Base-Base interactions energy: -557.582 where: short stacking energy: -219.847 Base-Backbone interact. energy: -0.259 local terms energy: -221.550967 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 4.098 (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: 6 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -729.504256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.504256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.526554 (E_RNA) where: Base-Base interactions energy: -521.885 where: short stacking energy: -216.996 Base-Backbone interact. energy: 0.617 local terms energy: -212.258328 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -703.919440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.919440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410031 (E_RNA) where: Base-Base interactions energy: -505.744 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.678 local terms energy: -202.988111 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 5.491 (S_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: 108 Temperature: 1.221429 Total energy: -646.425163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.425163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.773577 (E_RNA) where: Base-Base interactions energy: -464.282 where: short stacking energy: -187.384 Base-Backbone interact. energy: 3.831 local terms energy: -189.322838 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 3.348 (S_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: 108 Temperature: 1.285714 Total energy: -666.064302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.064302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.234333 (E_RNA) where: Base-Base interactions energy: -479.510 where: short stacking energy: -181.955 Base-Backbone interact. energy: 0.157 local terms energy: -191.881450 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 5.170 (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: 108 Temperature: 1.350000 Total energy: -515.944211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177568 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -141.012 Base-Backbone interact. energy: 3.349 local terms energy: -150.261319 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 16.233 (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: 109 Temperature: 0.900000 Total energy: -827.389074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.389074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.286481 (E_RNA) where: Base-Base interactions energy: -586.525 where: short stacking energy: -223.683 Base-Backbone interact. energy: -0.487 local terms energy: -244.274105 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 3.897 (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: 3 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -772.441220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.441220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.722793 (E_RNA) where: Base-Base interactions energy: -548.238 where: short stacking energy: -212.810 Base-Backbone interact. energy: -1.191 local terms energy: -223.293766 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -53.291 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -775.933377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.933377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.832623 (E_RNA) where: Base-Base interactions energy: -552.762 where: short stacking energy: -213.025 Base-Backbone interact. energy: -1.209 local terms energy: -225.861615 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 3.899 (S_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: 109 Temperature: 1.092857 Total energy: -731.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.087952 (E_RNA) where: Base-Base interactions energy: -523.227 where: short stacking energy: -204.271 Base-Backbone interact. energy: -1.022 local terms energy: -209.838593 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -718.206738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.520376 (E_RNA) where: Base-Base interactions energy: -511.497 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.099 local terms energy: -213.924940 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -690.998250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.998250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.104728 (E_RNA) where: Base-Base interactions energy: -493.181 where: short stacking energy: -201.675 Base-Backbone interact. energy: -0.204 local terms energy: -199.719321 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -51.684 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -643.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.060686 (E_RNA) where: Base-Base interactions energy: -461.789 where: short stacking energy: -177.314 Base-Backbone interact. energy: 1.156 local terms energy: -183.427719 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -40.201 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -542.114669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008993 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -159.981 Base-Backbone interact. energy: -3.268 local terms energy: -143.634729 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 18.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -812.695009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.695009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.081288 (E_RNA) where: Base-Base interactions energy: -566.297 where: short stacking energy: -233.028 Base-Backbone interact. energy: -0.247 local terms energy: -248.537684 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -811.122652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.122652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.596759 (E_RNA) where: Base-Base interactions energy: -578.380 where: short stacking energy: -232.711 Base-Backbone interact. energy: -0.506 local terms energy: -232.710377 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -62.481 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -777.227456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.227456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.701309 (E_RNA) where: Base-Base interactions energy: -579.242 where: short stacking energy: -231.531 Base-Backbone interact. energy: -0.983 local terms energy: -199.477064 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 2.474 (S_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: 110 Temperature: 1.092857 Total energy: -725.474995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.474995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.904975 (E_RNA) where: Base-Base interactions energy: -514.460 where: short stacking energy: -210.454 Base-Backbone interact. energy: 0.568 local terms energy: -218.013198 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 6.430 (S_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: 110 Temperature: 1.157143 Total energy: -707.215361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.394868 (E_RNA) where: Base-Base interactions energy: -513.150 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.112 local terms energy: -200.133106 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -683.134899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.461096 (E_RNA) where: Base-Base interactions energy: -494.030 where: short stacking energy: -189.300 Base-Backbone interact. energy: -1.788 local terms energy: -190.643220 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 3.326 (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: 7 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -626.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814413 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.474 local terms energy: -192.027778 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 1.234 (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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -543.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553296 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -152.463 Base-Backbone interact. energy: 1.594 local terms energy: -177.599460 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -812.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.784352 (E_RNA) where: Base-Base interactions energy: -574.132 where: short stacking energy: -231.384 Base-Backbone interact. energy: -1.694 local terms energy: -239.958194 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -822.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.077628 (E_RNA) where: Base-Base interactions energy: -579.883 where: short stacking energy: -248.230 Base-Backbone interact. energy: -1.362 local terms energy: -241.832535 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -777.677743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.677743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.309355 (E_RNA) where: Base-Base interactions energy: -559.466 where: short stacking energy: -221.230 Base-Backbone interact. energy: -0.523 local terms energy: -220.319797 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 2.632 (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: 6 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -728.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.241744 (E_RNA) where: Base-Base interactions energy: -508.222 where: short stacking energy: -209.017 Base-Backbone interact. energy: -1.678 local terms energy: -224.342041 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -675.734788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.734788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.105962 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -190.881 Base-Backbone interact. energy: 2.653 local terms energy: -184.861899 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -661.605731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.605731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.057456 (E_RNA) where: Base-Base interactions energy: -479.673 where: short stacking energy: -195.213 Base-Backbone interact. energy: 1.262 local terms energy: -186.646323 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 3.452 (S_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: 111 Temperature: 1.285714 Total energy: -668.959290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.959290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.974818 (E_RNA) where: Base-Base interactions energy: -477.613 where: short stacking energy: -209.278 Base-Backbone interact. energy: -1.375 local terms energy: -194.986967 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -559.299595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.299595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023171 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -156.517 Base-Backbone interact. energy: -1.090 local terms energy: -163.108719 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 14.724 (S_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: 112 Temperature: 0.900000 Total energy: -827.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.498230 (E_RNA) where: Base-Base interactions energy: -582.392 where: short stacking energy: -230.859 Base-Backbone interact. energy: -1.740 local terms energy: -245.365662 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 2.364 (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: 112 Temperature: 0.964286 Total energy: -820.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.722844 (E_RNA) where: Base-Base interactions energy: -583.411 where: short stacking energy: -228.026 Base-Backbone interact. energy: -0.512 local terms energy: -236.800055 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -785.313216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.313216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.358488 (E_RNA) where: Base-Base interactions energy: -568.006 where: short stacking energy: -228.085 Base-Backbone interact. energy: -0.486 local terms energy: -220.866230 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 4.045 (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: 6 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -747.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.399695 (E_RNA) where: Base-Base interactions energy: -529.345 where: short stacking energy: -214.085 Base-Backbone interact. energy: -0.852 local terms energy: -219.202407 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 1.830 (S_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: 112 Temperature: 1.157143 Total energy: -704.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.400154 (E_RNA) where: Base-Base interactions energy: -503.030 where: short stacking energy: -197.998 Base-Backbone interact. energy: -0.500 local terms energy: -205.870304 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -656.394403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.394403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.546261 (E_RNA) where: Base-Base interactions energy: -459.097 where: short stacking energy: -179.689 Base-Backbone interact. energy: 4.543 local terms energy: -202.992456 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 1.152 (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: 8 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -671.557662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.577871 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -192.642 Base-Backbone interact. energy: 2.379 local terms energy: -197.636686 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 8.020 (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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -543.495746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963965 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.586 local terms energy: -169.033780 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 16.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -818.629597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.629597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.897908 (E_RNA) where: Base-Base interactions energy: -579.223 where: short stacking energy: -233.846 Base-Backbone interact. energy: -1.261 local terms energy: -241.414030 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -791.803282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257065 (E_RNA) where: Base-Base interactions energy: -559.302 where: short stacking energy: -212.369 Base-Backbone interact. energy: -1.390 local terms energy: -236.564869 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 5.454 (S_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: 113 Temperature: 1.028571 Total energy: -816.728656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.071885 (E_RNA) where: Base-Base interactions energy: -581.461 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.408 local terms energy: -235.203052 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -723.916233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.916233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.815813 (E_RNA) where: Base-Base interactions energy: -514.132 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.342 local terms energy: -211.340941 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 1.900 (S_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: 113 Temperature: 1.157143 Total energy: -719.709399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.709399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.301484 (E_RNA) where: Base-Base interactions energy: -525.570 where: short stacking energy: -195.584 Base-Backbone interact. energy: -1.184 local terms energy: -201.547451 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -675.823968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.823968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.287408 (E_RNA) where: Base-Base interactions energy: -487.183 where: short stacking energy: -183.744 Base-Backbone interact. energy: -1.360 local terms energy: -190.744227 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -643.226398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869789 (E_RNA) where: Base-Base interactions energy: -476.131 where: short stacking energy: -180.608 Base-Backbone interact. energy: 8.122 local terms energy: -177.860382 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 2.643 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -545.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481180 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -161.354 Base-Backbone interact. energy: 1.603 local terms energy: -175.200000 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 20.097 (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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -794.671073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.671073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.315274 (E_RNA) where: Base-Base interactions energy: -569.847 where: short stacking energy: -226.882 Base-Backbone interact. energy: -0.271 local terms energy: -229.197930 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -793.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.567099 (E_RNA) where: Base-Base interactions energy: -565.948 where: short stacking energy: -233.095 Base-Backbone interact. energy: -1.321 local terms energy: -230.298513 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -787.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.874971 (E_RNA) where: Base-Base interactions energy: -551.345 where: short stacking energy: -219.195 Base-Backbone interact. energy: -1.048 local terms energy: -235.481750 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -59.816 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: 6 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -744.654625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.654625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.310562 (E_RNA) where: Base-Base interactions energy: -538.878 where: short stacking energy: -215.814 Base-Backbone interact. energy: -1.102 local terms energy: -208.330551 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 3.656 (S_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: 114 Temperature: 1.157143 Total energy: -712.147775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.147775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.445152 (E_RNA) where: Base-Base interactions energy: -518.957 where: short stacking energy: -189.034 Base-Backbone interact. energy: -0.596 local terms energy: -195.892072 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 3.297 (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: 8 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -690.053626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.053626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.272931 (E_RNA) where: Base-Base interactions energy: -487.757 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.594 local terms energy: -206.921751 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -626.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.178253 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -160.212 Base-Backbone interact. energy: 2.597 local terms energy: -186.879212 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -47.905 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -565.659801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.087173 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -151.175 Base-Backbone interact. energy: -2.361 local terms energy: -170.308969 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -810.365157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.365157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.992847 (E_RNA) where: Base-Base interactions energy: -573.849 where: short stacking energy: -225.169 Base-Backbone interact. energy: -0.990 local terms energy: -240.153767 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -819.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.032978 (E_RNA) where: Base-Base interactions energy: -588.755 where: short stacking energy: -245.146 Base-Backbone interact. energy: -1.447 local terms energy: -229.830254 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -60.466 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -768.654948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.654948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.326526 (E_RNA) where: Base-Base interactions energy: -556.890 where: short stacking energy: -234.805 Base-Backbone interact. energy: -1.336 local terms energy: -215.100480 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -61.119 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -704.878169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.878169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137623 (E_RNA) where: Base-Base interactions energy: -495.659 where: short stacking energy: -198.298 Base-Backbone interact. energy: -2.707 local terms energy: -209.771042 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 3.259 (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: 115 Temperature: 1.157143 Total energy: -722.444399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.444399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.166133 (E_RNA) where: Base-Base interactions energy: -511.718 where: short stacking energy: -198.541 Base-Backbone interact. energy: -0.827 local terms energy: -210.621993 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -55.734 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -719.580135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.580135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.483676 (E_RNA) where: Base-Base interactions energy: -507.946 where: short stacking energy: -201.498 Base-Backbone interact. energy: -0.755 local terms energy: -213.782505 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -613.543660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.543660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946160 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -168.270 Base-Backbone interact. energy: 1.659 local terms energy: -177.757733 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -553.128437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911839 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -150.227 Base-Backbone interact. energy: 1.908 local terms energy: -170.704912 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 13.783 (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: 116 Temperature: 0.900000 Total energy: -829.758042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.758042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.061119 (E_RNA) where: Base-Base interactions energy: -592.182 where: short stacking energy: -235.167 Base-Backbone interact. energy: -1.511 local terms energy: -236.367383 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -55.719 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: 2 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -811.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.624199 (E_RNA) where: Base-Base interactions energy: -583.249 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.356 local terms energy: -233.018961 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 5.025 (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: 5 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -772.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.133074 (E_RNA) where: Base-Base interactions energy: -549.646 where: short stacking energy: -222.604 Base-Backbone interact. energy: -0.541 local terms energy: -225.946453 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 3.874 (S_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: 116 Temperature: 1.092857 Total energy: -741.316711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.316711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.167423 (E_RNA) where: Base-Base interactions energy: -528.888 where: short stacking energy: -207.876 Base-Backbone interact. energy: -1.178 local terms energy: -212.101576 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -718.194342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.194342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.639986 (E_RNA) where: Base-Base interactions energy: -515.653 where: short stacking energy: -213.123 Base-Backbone interact. energy: -1.516 local terms energy: -205.470631 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -686.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.064893 (E_RNA) where: Base-Base interactions energy: -507.875 where: short stacking energy: -188.304 Base-Backbone interact. energy: -2.051 local terms energy: -178.138488 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 1.439 (S_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: 116 Temperature: 1.285714 Total energy: -633.267444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.267444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.941972 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -161.154 Base-Backbone interact. energy: -2.245 local terms energy: -198.074133 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 4.675 (S_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: 1.350000 Total energy: -550.186216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914757 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -153.097 Base-Backbone interact. energy: -1.577 local terms energy: -163.060386 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. 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: -843.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.214700 (E_RNA) where: Base-Base interactions energy: -598.349 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.974 local terms energy: -243.891358 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -63.603 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: 2 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -827.257073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.257073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.164084 (E_RNA) where: Base-Base interactions energy: -585.962 where: short stacking energy: -240.270 Base-Backbone interact. energy: -0.579 local terms energy: -245.622994 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 4.907 (S_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: 117 Temperature: 1.028571 Total energy: -783.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.950417 (E_RNA) where: Base-Base interactions energy: -546.740 where: short stacking energy: -229.516 Base-Backbone interact. energy: -0.766 local terms energy: -239.444133 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 3.563 (S_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: 117 Temperature: 1.092857 Total energy: -745.557501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.557501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.072899 (E_RNA) where: Base-Base interactions energy: -523.002 where: short stacking energy: -202.999 Base-Backbone interact. energy: -1.777 local terms energy: -222.293433 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 1.515 (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: 8 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -725.061944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.061944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.739312 (E_RNA) where: Base-Base interactions energy: -516.745 where: short stacking energy: -207.067 Base-Backbone interact. energy: -0.761 local terms energy: -211.233295 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -636.089284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.089284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.325299 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -177.418 Base-Backbone interact. energy: 0.887 local terms energy: -194.717063 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -659.233408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.233408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.682503 (E_RNA) where: Base-Base interactions energy: -485.383 where: short stacking energy: -180.372 Base-Backbone interact. energy: -1.055 local terms energy: -180.244918 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -536.755234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.755234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278284 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.098 local terms energy: -167.680437 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 14.523 (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: 118 Temperature: 0.900000 Total energy: -855.185276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.185276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.286062 (E_RNA) where: Base-Base interactions energy: -604.131 where: short stacking energy: -248.531 Base-Backbone interact. energy: -0.439 local terms energy: -250.716075 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -822.470977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.470977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.489435 (E_RNA) where: Base-Base interactions energy: -587.401 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.216 local terms energy: -237.872352 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -774.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.589057 (E_RNA) where: Base-Base interactions energy: -541.498 where: short stacking energy: -229.600 Base-Backbone interact. energy: 2.576 local terms energy: -239.667290 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 3.766 (S_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: 1.092857 Total energy: -757.554735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.554735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.400073 (E_RNA) where: Base-Base interactions energy: -541.862 where: short stacking energy: -228.247 Base-Backbone interact. energy: -0.754 local terms energy: -217.783390 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -708.062766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.062766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.147462 (E_RNA) where: Base-Base interactions energy: -501.324 where: short stacking energy: -207.540 Base-Backbone interact. energy: 0.217 local terms energy: -210.039636 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -672.815172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.733073 (E_RNA) where: Base-Base interactions energy: -471.588 where: short stacking energy: -190.766 Base-Backbone interact. energy: -0.640 local terms energy: -202.505641 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 1.918 (S_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: 118 Temperature: 1.285714 Total energy: -673.443980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.443980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.835048 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.398 local terms energy: -185.915241 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 8.391 (S_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: 118 Temperature: 1.350000 Total energy: -558.832673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693928 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.235 local terms energy: -163.008413 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 13.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -829.934887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.934887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.315681 (E_RNA) where: Base-Base interactions energy: -581.041 where: short stacking energy: -245.868 Base-Backbone interact. energy: -1.697 local terms energy: -247.578054 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -63.931 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: 2 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -791.618622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.618622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.072457 (E_RNA) where: Base-Base interactions energy: -569.465 where: short stacking energy: -230.034 Base-Backbone interact. energy: -0.733 local terms energy: -226.874711 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 5.454 (S_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: 119 Temperature: 1.028571 Total energy: -775.192295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.141083 (E_RNA) where: Base-Base interactions energy: -556.411 where: short stacking energy: -231.119 Base-Backbone interact. energy: -0.232 local terms energy: -221.498112 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -762.772616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.174738 (E_RNA) where: Base-Base interactions energy: -539.749 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.453 local terms energy: -225.972872 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -708.009902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.009902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.950765 (E_RNA) where: Base-Base interactions energy: -497.425 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.335 local terms energy: -215.190524 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 4.941 (S_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: 119 Temperature: 1.221429 Total energy: -670.172358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.172358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.943248 (E_RNA) where: Base-Base interactions energy: -478.038 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.846 local terms energy: -193.059164 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -656.319712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.319712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.162705 (E_RNA) where: Base-Base interactions energy: -478.454 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.546 local terms energy: -180.162243 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 2.843 (S_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: 119 Temperature: 1.350000 Total energy: -537.710170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608172 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -150.239 Base-Backbone interact. energy: -1.588 local terms energy: -161.665692 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. 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: -832.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.681607 (E_RNA) where: Base-Base interactions energy: -581.193 where: short stacking energy: -233.751 Base-Backbone interact. energy: 0.419 local terms energy: -251.907892 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -64.893 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: 2 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -793.389949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.389949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.229282 (E_RNA) where: Base-Base interactions energy: -572.861 where: short stacking energy: -216.051 Base-Backbone interact. energy: -1.023 local terms energy: -224.344612 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 4.839 (S_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: 120 Temperature: 1.028571 Total energy: -781.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.051828 (E_RNA) where: Base-Base interactions energy: -542.975 where: short stacking energy: -225.046 Base-Backbone interact. energy: 0.302 local terms energy: -242.379595 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 3.184 (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: 6 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -775.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518328 (E_RNA) where: Base-Base interactions energy: -552.128 where: short stacking energy: -225.070 Base-Backbone interact. energy: -0.300 local terms energy: -224.090314 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -62.083 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -670.767437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.767437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.355616 (E_RNA) where: Base-Base interactions energy: -489.200 where: short stacking energy: -203.559 Base-Backbone interact. energy: -0.844 local terms energy: -181.311807 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.074 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -708.180598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.142867 (E_RNA) where: Base-Base interactions energy: -503.755 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.291 local terms energy: -211.096265 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -665.478120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.478120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.007029 (E_RNA) where: Base-Base interactions energy: -480.957 where: short stacking energy: -177.751 Base-Backbone interact. energy: -2.335 local terms energy: -187.715506 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 5.529 (S_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: 120 Temperature: 1.350000 Total energy: -553.623692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295123 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -155.263 Base-Backbone interact. energy: -1.126 local terms energy: -163.363301 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 14.671 (S_DIST_RNA) chem. 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: -837.507888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.507888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.071641 (E_RNA) where: Base-Base interactions energy: -594.634 where: short stacking energy: -246.926 Base-Backbone interact. energy: -0.177 local terms energy: -243.260804 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -63.415 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -805.899208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.899208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.365786 (E_RNA) where: Base-Base interactions energy: -573.105 where: short stacking energy: -225.432 Base-Backbone interact. energy: -0.766 local terms energy: -236.495158 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 4.467 (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: 121 Temperature: 1.028571 Total energy: -783.266505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.266505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.515885 (E_RNA) where: Base-Base interactions energy: -564.421 where: short stacking energy: -214.861 Base-Backbone interact. energy: -1.450 local terms energy: -222.643976 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -782.789942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.789942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.310276 (E_RNA) where: Base-Base interactions energy: -559.932 where: short stacking energy: -216.353 Base-Backbone interact. energy: 0.128 local terms energy: -223.506253 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -60.259 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -692.303439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924265 (E_RNA) where: Base-Base interactions energy: -494.734 where: short stacking energy: -184.483 Base-Backbone interact. energy: -0.386 local terms energy: -197.804369 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -43.939 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: 4 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -696.092290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.092290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.600020 (E_RNA) where: Base-Base interactions energy: -511.363 where: short stacking energy: -196.659 Base-Backbone interact. energy: 0.576 local terms energy: -189.812698 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 4.508 (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: 8 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -664.329466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.329466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.733394 (E_RNA) where: Base-Base interactions energy: -470.824 where: short stacking energy: -178.220 Base-Backbone interact. energy: -1.513 local terms energy: -194.396357 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -560.086079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480530 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -148.091 Base-Backbone interact. energy: 0.671 local terms energy: -166.300173 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 15.394 (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: 122 Temperature: 0.900000 Total energy: -850.980889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.980889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.219620 (E_RNA) where: Base-Base interactions energy: -613.190 where: short stacking energy: -253.236 Base-Backbone interact. energy: 1.054 local terms energy: -239.083502 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -67.900 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: 5 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -802.211643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.211643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.712652 (E_RNA) where: Base-Base interactions energy: -558.448 where: short stacking energy: -233.187 Base-Backbone interact. energy: -0.048 local terms energy: -249.216381 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 5.501 (S_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: 122 Temperature: 1.028571 Total energy: -788.941376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.941376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806607 (E_RNA) where: Base-Base interactions energy: -577.859 where: short stacking energy: -221.403 Base-Backbone interact. energy: 1.016 local terms energy: -217.963271 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 5.865 (S_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: 122 Temperature: 1.092857 Total energy: -801.429770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.429770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.639590 (E_RNA) where: Base-Base interactions energy: -573.194 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.916 local terms energy: -227.530020 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -58.793 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: 122 Temperature: 1.157143 Total energy: -719.859639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.859639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.450481 (E_RNA) where: Base-Base interactions energy: -519.616 where: short stacking energy: -199.345 Base-Backbone interact. energy: 0.793 local terms energy: -203.627297 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 2.591 (S_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: 122 Temperature: 1.221429 Total energy: -682.969744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.969744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.862159 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -187.322 Base-Backbone interact. energy: -0.993 local terms energy: -207.200983 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -671.023008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.023008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.165753 (E_RNA) where: Base-Base interactions energy: -476.547 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.904 local terms energy: -199.714946 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -555.094479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298429 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -157.717 Base-Backbone interact. energy: -1.882 local terms energy: -157.055028 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 17.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -852.251995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.251995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.392536 (E_RNA) where: Base-Base interactions energy: -601.998 where: short stacking energy: -256.330 Base-Backbone interact. energy: -0.461 local terms energy: -249.933748 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -71.383 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: 2 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -798.906583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.906583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.840853 (E_RNA) where: Base-Base interactions energy: -588.626 where: short stacking energy: -227.244 Base-Backbone interact. energy: -0.544 local terms energy: -214.670920 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 4.934 (S_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: 1.028571 Total energy: -792.031916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.031916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.792753 (E_RNA) where: Base-Base interactions energy: -575.836 where: short stacking energy: -237.381 Base-Backbone interact. energy: -0.978 local terms energy: -218.978328 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 3.761 (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: 6 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -781.293964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.293964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.819970 (E_RNA) where: Base-Base interactions energy: -572.640 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.603 local terms energy: -208.576880 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -729.104510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.498220 (E_RNA) where: Base-Base interactions energy: -519.655 where: short stacking energy: -191.539 Base-Backbone interact. energy: -1.326 local terms energy: -209.517453 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 1.394 (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: 8 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -696.287305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.287305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.918900 (E_RNA) where: Base-Base interactions energy: -505.897 where: short stacking energy: -201.129 Base-Backbone interact. energy: -2.729 local terms energy: -194.292224 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 6.632 (S_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: 123 Temperature: 1.285714 Total energy: -632.233584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.233584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.530573 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.398 local terms energy: -184.288117 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -511.010776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.010776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869772 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -152.563 Base-Backbone interact. energy: 2.654 local terms energy: -140.522396 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 19.859 (S_DIST_RNA) chem. 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: -835.391798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.391798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.806050 (E_RNA) where: Base-Base interactions energy: -589.734 where: short stacking energy: -254.001 Base-Backbone interact. energy: -0.630 local terms energy: -245.441659 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -67.740 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: 2 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -818.822129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.066936 (E_RNA) where: Base-Base interactions energy: -597.451 where: short stacking energy: -231.866 Base-Backbone interact. energy: 0.569 local terms energy: -227.185080 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 5.245 (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: 6 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -780.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.949833 (E_RNA) where: Base-Base interactions energy: -569.567 where: short stacking energy: -231.237 Base-Backbone interact. energy: -1.912 local terms energy: -209.470783 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -54.337 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: 5 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -766.694010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.694010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.407176 (E_RNA) where: Base-Base interactions energy: -535.898 where: short stacking energy: -217.796 Base-Backbone interact. energy: 2.058 local terms energy: -236.566825 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -702.647396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628973 (E_RNA) where: Base-Base interactions energy: -489.097 where: short stacking energy: -198.936 Base-Backbone interact. energy: -1.194 local terms energy: -220.338563 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 7.982 (S_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: 124 Temperature: 1.221429 Total energy: -717.384691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.384691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.238674 (E_RNA) where: Base-Base interactions energy: -511.451 where: short stacking energy: -196.064 Base-Backbone interact. energy: -1.526 local terms energy: -207.261287 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 2.854 (S_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: 124 Temperature: 1.285714 Total energy: -627.920698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.920698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.741325 (E_RNA) where: Base-Base interactions energy: -452.298 where: short stacking energy: -173.509 Base-Backbone interact. energy: 1.628 local terms energy: -179.071267 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.821 (S_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: 124 Temperature: 1.350000 Total energy: -511.483157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.483157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904693 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.500 local terms energy: -166.920226 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 16.422 (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: 125 Temperature: 0.900000 Total energy: -839.934187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.934187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.102670 (E_RNA) where: Base-Base interactions energy: -597.488 where: short stacking energy: -236.818 Base-Backbone interact. energy: -0.602 local terms energy: -242.011935 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -802.925521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.925521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.413958 (E_RNA) where: Base-Base interactions energy: -576.687 where: short stacking energy: -232.189 Base-Backbone interact. energy: -0.285 local terms energy: -231.441747 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 5.488 (S_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: 125 Temperature: 1.028571 Total energy: -782.104261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.104261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.362525 (E_RNA) where: Base-Base interactions energy: -572.469 where: short stacking energy: -225.163 Base-Backbone interact. energy: -0.871 local terms energy: -209.022689 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -757.268843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.268843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.529411 (E_RNA) where: Base-Base interactions energy: -540.207 where: short stacking energy: -216.564 Base-Backbone interact. energy: -0.457 local terms energy: -219.864770 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -712.490177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.490177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.540264 (E_RNA) where: Base-Base interactions energy: -493.517 where: short stacking energy: -195.094 Base-Backbone interact. energy: -1.491 local terms energy: -219.531589 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -695.491532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.491532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.822911 (E_RNA) where: Base-Base interactions energy: -491.688 where: short stacking energy: -186.664 Base-Backbone interact. energy: 0.142 local terms energy: -206.277020 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 2.331 (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: 7 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -664.685487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.685487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.511461 (E_RNA) where: Base-Base interactions energy: -467.267 where: short stacking energy: -187.672 Base-Backbone interact. energy: -0.295 local terms energy: -201.949351 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 4.826 (S_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: 1.350000 Total energy: -514.892714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531279 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -154.536 Base-Backbone interact. energy: 0.141 local terms energy: -136.863401 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 15.639 (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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -831.241335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.538134 (E_RNA) where: Base-Base interactions energy: -583.912 where: short stacking energy: -231.766 Base-Backbone interact. energy: -1.170 local terms energy: -246.455903 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -61.348 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: 2 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -809.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.165306 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -237.341 Base-Backbone interact. energy: -1.541 local terms energy: -233.892735 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -792.686593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.686593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.390798 (E_RNA) where: Base-Base interactions energy: -556.957 where: short stacking energy: -225.707 Base-Backbone interact. energy: -0.955 local terms energy: -235.478873 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -758.493007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.493007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.902160 (E_RNA) where: Base-Base interactions energy: -551.399 where: short stacking energy: -231.413 Base-Backbone interact. energy: -0.460 local terms energy: -211.043029 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 4.409 (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: 4 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -720.118645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.514469 (E_RNA) where: Base-Base interactions energy: -531.802 where: short stacking energy: -207.991 Base-Backbone interact. energy: -0.259 local terms energy: -192.453110 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -688.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.580126 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -187.898 Base-Backbone interact. energy: -1.454 local terms energy: -208.024023 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 2.252 (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: 7 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -659.170835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.170835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.046995 (E_RNA) where: Base-Base interactions energy: -461.823 where: short stacking energy: -180.838 Base-Backbone interact. energy: 3.650 local terms energy: -201.873790 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -44.332 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -526.848356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372133 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -142.693 Base-Backbone interact. energy: 2.214 local terms energy: -163.577440 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -831.099953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.099953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.501342 (E_RNA) where: Base-Base interactions energy: -586.684 where: short stacking energy: -243.308 Base-Backbone interact. energy: 1.411 local terms energy: -246.228753 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -65.425 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -839.650532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.650532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.040179 (E_RNA) where: Base-Base interactions energy: -594.374 where: short stacking energy: -241.380 Base-Backbone interact. energy: -1.007 local terms energy: -248.658865 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 4.390 (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: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -778.569216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.569216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.065344 (E_RNA) where: Base-Base interactions energy: -562.953 where: short stacking energy: -220.880 Base-Backbone interact. energy: -0.252 local terms energy: -215.860558 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -61.454 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -737.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.939346 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -210.081 Base-Backbone interact. energy: -1.700 local terms energy: -202.604433 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -718.207824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.207824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.411996 (E_RNA) where: Base-Base interactions energy: -505.089 where: short stacking energy: -207.239 Base-Backbone interact. energy: -0.051 local terms energy: -218.271312 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -690.396011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.396011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.517418 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -187.771 Base-Backbone interact. energy: -1.098 local terms energy: -202.631354 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 2.121 (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: 127 Temperature: 1.285714 Total energy: -659.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.591619 (E_RNA) where: Base-Base interactions energy: -485.847 where: short stacking energy: -200.298 Base-Backbone interact. energy: 2.385 local terms energy: -177.129199 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 1.419 (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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -532.540660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718599 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -157.684 Base-Backbone interact. energy: 2.685 local terms energy: -165.669335 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -843.179548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.179548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.703178 (E_RNA) where: Base-Base interactions energy: -593.845 where: short stacking energy: -243.738 Base-Backbone interact. energy: -0.665 local terms energy: -249.192972 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -824.666398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.666398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.631662 (E_RNA) where: Base-Base interactions energy: -579.436 where: short stacking energy: -233.970 Base-Backbone interact. energy: -1.256 local terms energy: -247.939680 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 3.965 (S_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: 128 Temperature: 1.028571 Total energy: -809.641653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.641653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.071632 (E_RNA) where: Base-Base interactions energy: -574.950 where: short stacking energy: -234.632 Base-Backbone interact. energy: -1.317 local terms energy: -233.803767 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -747.905275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.905275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.436176 (E_RNA) where: Base-Base interactions energy: -538.121 where: short stacking energy: -215.586 Base-Backbone interact. energy: -2.308 local terms energy: -209.007673 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 1.531 (S_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: 128 Temperature: 1.157143 Total energy: -730.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.942033 (E_RNA) where: Base-Base interactions energy: -535.301 where: short stacking energy: -223.051 Base-Backbone interact. energy: 1.384 local terms energy: -199.024372 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -679.434941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.434941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.524295 (E_RNA) where: Base-Base interactions energy: -483.180 where: short stacking energy: -195.636 Base-Backbone interact. energy: -1.022 local terms energy: -201.322471 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 6.089 (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: 7 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -635.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.526274 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.342 local terms energy: -197.274711 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -541.364488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065910 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -150.775 Base-Backbone interact. energy: -1.105 local terms energy: -160.141787 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. 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: -838.700956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.700956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.866628 (E_RNA) where: Base-Base interactions energy: -599.324 where: short stacking energy: -248.089 Base-Backbone interact. energy: -0.516 local terms energy: -239.027202 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -66.265 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: 2 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -801.231822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.231822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.817226 (E_RNA) where: Base-Base interactions energy: -575.756 where: short stacking energy: -220.613 Base-Backbone interact. energy: -1.825 local terms energy: -227.236320 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 3.585 (S_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: 129 Temperature: 1.028571 Total energy: -812.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.484011 (E_RNA) where: Base-Base interactions energy: -575.085 where: short stacking energy: -231.830 Base-Backbone interact. energy: 1.235 local terms energy: -238.633525 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -61.099 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: 129 Temperature: 1.092857 Total energy: -736.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.832186 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -205.201 Base-Backbone interact. energy: -1.461 local terms energy: -195.051466 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -54.769 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -733.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.243931 (E_RNA) where: Base-Base interactions energy: -539.958 where: short stacking energy: -214.573 Base-Backbone interact. energy: -1.583 local terms energy: -194.703317 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 2.282 (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: 129 Temperature: 1.221429 Total energy: -661.645904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.645904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.690097 (E_RNA) where: Base-Base interactions energy: -484.958 where: short stacking energy: -186.598 Base-Backbone interact. energy: -0.671 local terms energy: -182.061040 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -45.273 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -654.434510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.434510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.993384 (E_RNA) where: Base-Base interactions energy: -461.423 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.883 local terms energy: -196.687865 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 4.559 (S_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: 129 Temperature: 1.350000 Total energy: -518.499304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447477 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -148.650 Base-Backbone interact. energy: 1.039 local terms energy: -153.005802 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 11.948 (S_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: 130 Temperature: 0.900000 Total energy: -834.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.569965 (E_RNA) where: Base-Base interactions energy: -607.956 where: short stacking energy: -242.766 Base-Backbone interact. energy: -0.883 local terms energy: -229.730026 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -805.237839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.237839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.394084 (E_RNA) where: Base-Base interactions energy: -568.423 where: short stacking energy: -229.529 Base-Backbone interact. energy: -0.341 local terms energy: -236.629931 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -68.993 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -776.690129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.690129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.495178 (E_RNA) where: Base-Base interactions energy: -566.234 where: short stacking energy: -222.344 Base-Backbone interact. energy: 1.604 local terms energy: -212.865233 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -60.008 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -738.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.686546 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -198.249 Base-Backbone interact. energy: -0.811 local terms energy: -208.435797 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -53.015 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -736.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.393949 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.288 local terms energy: -201.422994 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 3.956 (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: 7 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -656.124537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.124537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.732483 (E_RNA) where: Base-Base interactions energy: -481.190 where: short stacking energy: -194.110 Base-Backbone interact. energy: -0.081 local terms energy: -176.461407 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -666.560290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.560290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.827684 (E_RNA) where: Base-Base interactions energy: -477.042 where: short stacking energy: -192.305 Base-Backbone interact. energy: -1.184 local terms energy: -191.601850 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 3.267 (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: 130 Temperature: 1.350000 Total energy: -513.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.620728 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.732 local terms energy: -141.451175 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 15.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -841.912188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.912188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.116030 (E_RNA) where: Base-Base interactions energy: -596.005 where: short stacking energy: -243.902 Base-Backbone interact. energy: 0.373 local terms energy: -250.484786 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -822.956153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.956153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.380496 (E_RNA) where: Base-Base interactions energy: -585.471 where: short stacking energy: -235.802 Base-Backbone interact. energy: -1.031 local terms energy: -236.878777 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -70.614 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -799.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.974269 (E_RNA) where: Base-Base interactions energy: -573.082 where: short stacking energy: -234.155 Base-Backbone interact. energy: -0.264 local terms energy: -226.628884 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -62.593 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: 5 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -759.595695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.595695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.014779 (E_RNA) where: Base-Base interactions energy: -541.874 where: short stacking energy: -235.137 Base-Backbone interact. energy: -1.596 local terms energy: -218.544986 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 2.419 (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: 4 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -727.353854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.239788 (E_RNA) where: Base-Base interactions energy: -533.313 where: short stacking energy: -200.706 Base-Backbone interact. energy: 1.527 local terms energy: -196.454402 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -55.065 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -659.997696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.997696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.072652 (E_RNA) where: Base-Base interactions energy: -488.490 where: short stacking energy: -190.719 Base-Backbone interact. energy: 2.801 local terms energy: -179.383368 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -642.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.148433 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.718 local terms energy: -208.154438 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 5.279 (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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -540.519120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.027311 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -143.951 Base-Backbone interact. energy: -2.026 local terms energy: -145.075513 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 12.508 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -862.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.621452 (E_RNA) where: Base-Base interactions energy: -618.788 where: short stacking energy: -252.737 Base-Backbone interact. energy: -2.144 local terms energy: -245.689952 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -822.147572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.147572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.715790 (E_RNA) where: Base-Base interactions energy: -574.978 where: short stacking energy: -237.728 Base-Backbone interact. energy: -0.827 local terms energy: -246.910866 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -796.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.712568 (E_RNA) where: Base-Base interactions energy: -561.623 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.824 local terms energy: -234.265559 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -59.190 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: 5 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -734.419405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.419405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.668172 (E_RNA) where: Base-Base interactions energy: -503.372 where: short stacking energy: -203.117 Base-Backbone interact. energy: -1.282 local terms energy: -231.014448 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 1.249 (S_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: 132 Temperature: 1.157143 Total energy: -724.789635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.789635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.072948 (E_RNA) where: Base-Base interactions energy: -519.102 where: short stacking energy: -203.878 Base-Backbone interact. energy: 0.795 local terms energy: -206.765780 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -644.852170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.399377 (E_RNA) where: Base-Base interactions energy: -474.241 where: short stacking energy: -177.505 Base-Backbone interact. energy: 0.261 local terms energy: -171.419726 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.939 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: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -659.691220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.691220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.472887 (E_RNA) where: Base-Base interactions energy: -477.725 where: short stacking energy: -188.980 Base-Backbone interact. energy: -0.942 local terms energy: -186.805421 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -564.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405111 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -162.330 Base-Backbone interact. energy: 1.733 local terms energy: -177.890849 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 16.885 (S_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: 133 Temperature: 0.900000 Total energy: -855.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.999498 (E_RNA) where: Base-Base interactions energy: -610.343 where: short stacking energy: -257.511 Base-Backbone interact. energy: 0.106 local terms energy: -248.762830 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -851.910843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.910843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.151472 (E_RNA) where: Base-Base interactions energy: -604.095 where: short stacking energy: -246.957 Base-Backbone interact. energy: -0.107 local terms energy: -247.949434 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -797.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.588527 (E_RNA) where: Base-Base interactions energy: -563.562 where: short stacking energy: -225.878 Base-Backbone interact. energy: 0.631 local terms energy: -234.658175 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -56.820 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: 4 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -755.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.252916 (E_RNA) where: Base-Base interactions energy: -545.585 where: short stacking energy: -221.725 Base-Backbone interact. energy: -0.980 local terms energy: -209.687999 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -57.861 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -733.019078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.019078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.262692 (E_RNA) where: Base-Base interactions energy: -519.259 where: short stacking energy: -210.277 Base-Backbone interact. energy: 2.999 local terms energy: -221.001971 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 4.244 (S_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: 133 Temperature: 1.221429 Total energy: -653.360310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.360310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.432547 (E_RNA) where: Base-Base interactions energy: -458.201 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.703 local terms energy: -195.529310 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -655.599269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.599269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.413118 (E_RNA) where: Base-Base interactions energy: -482.808 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.029 local terms energy: -175.575611 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 2.814 (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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -563.492361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728565 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.762 local terms energy: -177.700963 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 13.236 (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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -870.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.432022 (E_RNA) where: Base-Base interactions energy: -628.336 where: short stacking energy: -261.165 Base-Backbone interact. energy: -1.047 local terms energy: -244.049367 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -807.621122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.978902 (E_RNA) where: Base-Base interactions energy: -580.035 where: short stacking energy: -227.404 Base-Backbone interact. energy: 1.662 local terms energy: -229.605535 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -797.943806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.943806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.174696 (E_RNA) where: Base-Base interactions energy: -570.432 where: short stacking energy: -231.397 Base-Backbone interact. energy: 0.200 local terms energy: -227.942492 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -761.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850659 (E_RNA) where: Base-Base interactions energy: -546.542 where: short stacking energy: -215.801 Base-Backbone interact. energy: -1.001 local terms energy: -214.308103 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -705.168078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.168078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.073095 (E_RNA) where: Base-Base interactions energy: -497.000 where: short stacking energy: -204.075 Base-Backbone interact. energy: -1.637 local terms energy: -210.435961 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -633.242250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.242250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.820864 (E_RNA) where: Base-Base interactions energy: -458.060 where: short stacking energy: -188.961 Base-Backbone interact. energy: -1.134 local terms energy: -175.626817 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -689.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.476746 (E_RNA) where: Base-Base interactions energy: -493.636 where: short stacking energy: -193.330 Base-Backbone interact. energy: -1.218 local terms energy: -196.622172 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -586.640448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241421 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -171.451 Base-Backbone interact. energy: -1.173 local terms energy: -166.816723 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 19.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -862.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.424610 (E_RNA) where: Base-Base interactions energy: -622.627 where: short stacking energy: -261.044 Base-Backbone interact. energy: -0.741 local terms energy: -243.056644 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -819.777601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.777601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.092132 (E_RNA) where: Base-Base interactions energy: -594.655 where: short stacking energy: -221.012 Base-Backbone interact. energy: 0.386 local terms energy: -225.822744 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -793.917492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.917492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.030848 (E_RNA) where: Base-Base interactions energy: -571.339 where: short stacking energy: -223.274 Base-Backbone interact. energy: -0.875 local terms energy: -221.816695 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -61.783 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: 5 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -727.504264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.504264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600377 (E_RNA) where: Base-Base interactions energy: -506.056 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.749 local terms energy: -224.794840 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -725.710104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.710104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.489129 (E_RNA) where: Base-Base interactions energy: -525.496 where: short stacking energy: -201.950 Base-Backbone interact. energy: -0.592 local terms energy: -200.401063 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -43.813 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -634.877297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240560 (E_RNA) where: Base-Base interactions energy: -463.765 where: short stacking energy: -188.132 Base-Backbone interact. energy: 2.488 local terms energy: -176.964054 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -678.737019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.737019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.167308 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -184.591 Base-Backbone interact. energy: -1.389 local terms energy: -211.575671 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -51.590 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -572.539923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823408 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -155.909 Base-Backbone interact. energy: 1.776 local terms energy: -174.669336 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -830.535430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.535430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.037713 (E_RNA) where: Base-Base interactions energy: -594.587 where: short stacking energy: -229.902 Base-Backbone interact. energy: 0.252 local terms energy: -236.702478 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -56.139 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -832.473314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.473314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.655869 (E_RNA) where: Base-Base interactions energy: -593.894 where: short stacking energy: -235.508 Base-Backbone interact. energy: -1.494 local terms energy: -240.267533 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -787.770175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.770175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.309587 (E_RNA) where: Base-Base interactions energy: -563.134 where: short stacking energy: -221.032 Base-Backbone interact. energy: 0.094 local terms energy: -225.269450 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -64.994 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -744.273552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.273552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.946977 (E_RNA) where: Base-Base interactions energy: -523.882 where: short stacking energy: -231.223 Base-Backbone interact. energy: 0.680 local terms energy: -225.744096 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 4.673 (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: 4 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -738.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.972746 (E_RNA) where: Base-Base interactions energy: -533.302 where: short stacking energy: -195.679 Base-Backbone interact. energy: -0.546 local terms energy: -205.125487 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -49.076 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: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -645.245857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.245857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.327976 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -183.207 Base-Backbone interact. energy: 0.545 local terms energy: -175.977754 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -683.812070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.812070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.760600 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -197.504 Base-Backbone interact. energy: -0.542 local terms energy: -200.227337 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -45.160 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -565.587905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660632 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -161.820 Base-Backbone interact. energy: -2.228 local terms energy: -169.806538 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -831.793830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.793830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.868655 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -226.504 Base-Backbone interact. energy: 1.342 local terms energy: -226.097896 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -55.745 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: 2 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -836.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.775830 (E_RNA) where: Base-Base interactions energy: -591.134 where: short stacking energy: -239.677 Base-Backbone interact. energy: -1.174 local terms energy: -247.467745 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -804.459119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.012831 (E_RNA) where: Base-Base interactions energy: -579.155 where: short stacking energy: -234.714 Base-Backbone interact. energy: 0.777 local terms energy: -226.634389 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -63.529 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -755.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.702389 (E_RNA) where: Base-Base interactions energy: -551.146 where: short stacking energy: -215.206 Base-Backbone interact. energy: -0.667 local terms energy: -204.889693 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -715.975481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.975481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.049909 (E_RNA) where: Base-Base interactions energy: -503.959 where: short stacking energy: -195.174 Base-Backbone interact. energy: -2.729 local terms energy: -212.362533 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 3.074 (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: 8 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -699.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.225145 (E_RNA) where: Base-Base interactions energy: -489.361 where: short stacking energy: -191.328 Base-Backbone interact. energy: -1.000 local terms energy: -209.864375 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -52.843 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -643.270796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.270796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.610687 (E_RNA) where: Base-Base interactions energy: -458.851 where: short stacking energy: -174.105 Base-Backbone interact. energy: 0.098 local terms energy: -188.858187 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -535.119185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.576664 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.768 local terms energy: -174.815685 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 11.457 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -841.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.807050 (E_RNA) where: Base-Base interactions energy: -593.700 where: short stacking energy: -245.973 Base-Backbone interact. energy: 0.469 local terms energy: -252.576056 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -821.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.538398 (E_RNA) where: Base-Base interactions energy: -592.474 where: short stacking energy: -222.517 Base-Backbone interact. energy: 3.224 local terms energy: -232.288483 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -65.016 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: 3 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -788.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.512147 (E_RNA) where: Base-Base interactions energy: -560.436 where: short stacking energy: -224.847 Base-Backbone interact. energy: -0.424 local terms energy: -227.652446 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -59.862 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -766.903272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.903272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.335866 (E_RNA) where: Base-Base interactions energy: -563.340 where: short stacking energy: -226.903 Base-Backbone interact. energy: -0.334 local terms energy: -203.661923 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -64.275 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -727.683984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.683984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.200111 (E_RNA) where: Base-Base interactions energy: -518.246 where: short stacking energy: -198.927 Base-Backbone interact. energy: -1.451 local terms energy: -208.503141 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -700.217078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.217078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.408045 (E_RNA) where: Base-Base interactions energy: -487.015 where: short stacking energy: -189.153 Base-Backbone interact. energy: -1.172 local terms energy: -215.221109 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -602.108289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810600 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -166.683 Base-Backbone interact. energy: 6.871 local terms energy: -168.941110 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -514.151630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.629505 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -145.743 Base-Backbone interact. energy: 1.467 local terms energy: -163.015812 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -841.005991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.005991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.688163 (E_RNA) where: Base-Base interactions energy: -600.203 where: short stacking energy: -243.547 Base-Backbone interact. energy: -0.787 local terms energy: -243.697865 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -827.797938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.797938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.208988 (E_RNA) where: Base-Base interactions energy: -597.198 where: short stacking energy: -230.583 Base-Backbone interact. energy: -0.173 local terms energy: -230.838287 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -62.309 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -789.066565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.066565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.403570 (E_RNA) where: Base-Base interactions energy: -557.149 where: short stacking energy: -214.788 Base-Backbone interact. energy: 2.557 local terms energy: -234.811721 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -782.297691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.297691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.528572 (E_RNA) where: Base-Base interactions energy: -560.655 where: short stacking energy: -222.308 Base-Backbone interact. energy: -1.073 local terms energy: -220.800940 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -742.190359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.190359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.582189 (E_RNA) where: Base-Base interactions energy: -521.947 where: short stacking energy: -201.124 Base-Backbone interact. energy: -0.594 local terms energy: -220.040308 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -692.063449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.338486 (E_RNA) where: Base-Base interactions energy: -489.600 where: short stacking energy: -188.593 Base-Backbone interact. energy: -0.256 local terms energy: -202.482034 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -585.322390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321715 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -166.572 Base-Backbone interact. energy: 0.515 local terms energy: -158.667617 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.999 (S_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: 139 Temperature: 1.350000 Total energy: -519.592058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402185 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.017 local terms energy: -149.611270 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 16.810 (S_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: 140 Temperature: 0.900000 Total energy: -833.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.670422 (E_RNA) where: Base-Base interactions energy: -594.574 where: short stacking energy: -237.703 Base-Backbone interact. energy: -2.434 local terms energy: -240.662742 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 3.983 (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: 6 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -843.514262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.514262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.347685 (E_RNA) where: Base-Base interactions energy: -600.763 where: short stacking energy: -226.149 Base-Backbone interact. energy: 0.845 local terms energy: -244.430241 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -64.081 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -801.425102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.425102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818888 (E_RNA) where: Base-Base interactions energy: -574.713 where: short stacking energy: -225.348 Base-Backbone interact. energy: -2.262 local terms energy: -224.843847 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -773.220229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.220229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.294136 (E_RNA) where: Base-Base interactions energy: -545.907 where: short stacking energy: -208.358 Base-Backbone interact. energy: -0.752 local terms energy: -226.634695 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -59.195 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: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -742.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.779790 (E_RNA) where: Base-Base interactions energy: -533.911 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.354 local terms energy: -208.515194 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -52.773 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -720.751376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.751376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.237529 (E_RNA) where: Base-Base interactions energy: -501.678 where: short stacking energy: -190.038 Base-Backbone interact. energy: -1.150 local terms energy: -218.409489 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -50.712 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: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -587.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419384 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.581 local terms energy: -169.456625 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -562.145761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644258 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -165.408 Base-Backbone interact. energy: -1.294 local terms energy: -175.605585 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 13.498 (S_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: 141 Temperature: 0.900000 Total energy: -872.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.742149 (E_RNA) where: Base-Base interactions energy: -623.814 where: short stacking energy: -257.191 Base-Backbone interact. energy: -1.296 local terms energy: -251.632994 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -68.464 Dist. restrs. and SS energy: 4.167 (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: 6 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -826.786933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.786933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.137731 (E_RNA) where: Base-Base interactions energy: -601.389 where: short stacking energy: -229.792 Base-Backbone interact. energy: -1.151 local terms energy: -224.598031 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -66.791 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -803.125735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.125735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.449119 (E_RNA) where: Base-Base interactions energy: -580.286 where: short stacking energy: -233.506 Base-Backbone interact. energy: 5.313 local terms energy: -228.476373 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -754.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.634011 (E_RNA) where: Base-Base interactions energy: -524.512 where: short stacking energy: -221.678 Base-Backbone interact. energy: -0.519 local terms energy: -229.603165 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -64.151 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -756.631399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.631399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.221331 (E_RNA) where: Base-Base interactions energy: -554.150 where: short stacking energy: -218.585 Base-Backbone interact. energy: 0.699 local terms energy: -203.770359 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -732.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330811 (E_RNA) where: Base-Base interactions energy: -516.844 where: short stacking energy: -209.727 Base-Backbone interact. energy: -0.675 local terms energy: -214.812246 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -51.137 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: 7 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -605.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128482 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -183.189 Base-Backbone interact. energy: 1.646 local terms energy: -161.462096 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -517.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213659 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.179 local terms energy: -163.104071 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 15.326 (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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -858.820418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.820418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.933450 (E_RNA) where: Base-Base interactions energy: -623.363 where: short stacking energy: -252.689 Base-Backbone interact. energy: -0.688 local terms energy: -238.881978 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 4.113 (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: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -822.727339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.727339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.940225 (E_RNA) where: Base-Base interactions energy: -594.129 where: short stacking energy: -244.443 Base-Backbone interact. energy: -0.754 local terms energy: -228.057164 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -808.529704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.529704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.767068 (E_RNA) where: Base-Base interactions energy: -577.929 where: short stacking energy: -225.882 Base-Backbone interact. energy: -1.571 local terms energy: -229.267685 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -62.667 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: 142 Temperature: 1.092857 Total energy: -733.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.972955 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -208.897 Base-Backbone interact. energy: -0.823 local terms energy: -204.342226 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -747.752779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.752779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.118104 (E_RNA) where: Base-Base interactions energy: -534.663 where: short stacking energy: -208.158 Base-Backbone interact. energy: -1.320 local terms energy: -213.135147 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -672.483122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.483122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.263012 (E_RNA) where: Base-Base interactions energy: -487.040 where: short stacking energy: -188.498 Base-Backbone interact. energy: 0.148 local terms energy: -186.371069 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -47.342 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -624.445725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.445725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.875917 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -177.660 Base-Backbone interact. energy: -1.433 local terms energy: -167.467241 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -38.211 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -507.000315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.000315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.440213 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -144.098 Base-Backbone interact. energy: 0.331 local terms energy: -157.022654 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 25.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -857.265619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.265619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.391956 (E_RNA) where: Base-Base interactions energy: -607.027 where: short stacking energy: -248.487 Base-Backbone interact. energy: -2.228 local terms energy: -252.136379 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: 4.126 (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: 6 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -821.067391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.067391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.413052 (E_RNA) where: Base-Base interactions energy: -594.401 where: short stacking energy: -231.718 Base-Backbone interact. energy: 0.038 local terms energy: -227.049945 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -62.647 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: 4 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -790.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.588293 (E_RNA) where: Base-Base interactions energy: -565.723 where: short stacking energy: -220.932 Base-Backbone interact. energy: -2.566 local terms energy: -222.299229 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -762.102443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.102443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.379306 (E_RNA) where: Base-Base interactions energy: -538.301 where: short stacking energy: -216.291 Base-Backbone interact. energy: -0.122 local terms energy: -223.957248 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -719.767750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.767750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.608157 (E_RNA) where: Base-Base interactions energy: -508.821 where: short stacking energy: -202.429 Base-Backbone interact. energy: -0.720 local terms energy: -211.067199 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -681.721630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.721630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.981218 (E_RNA) where: Base-Base interactions energy: -475.368 where: short stacking energy: -174.224 Base-Backbone interact. energy: 0.125 local terms energy: -206.737943 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -51.219 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: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -648.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.540763 (E_RNA) where: Base-Base interactions energy: -468.015 where: short stacking energy: -189.595 Base-Backbone interact. energy: -1.621 local terms energy: -184.904928 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -514.548417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.724400 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -140.232 Base-Backbone interact. energy: 2.656 local terms energy: -166.124168 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 21.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -869.165868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.165868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.752546 (E_RNA) where: Base-Base interactions energy: -619.796 where: short stacking energy: -254.812 Base-Backbone interact. energy: -0.908 local terms energy: -252.048541 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -825.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.609972 (E_RNA) where: Base-Base interactions energy: -596.465 where: short stacking energy: -237.670 Base-Backbone interact. energy: -0.820 local terms energy: -228.325039 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -793.675017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.675017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.802624 (E_RNA) where: Base-Base interactions energy: -552.008 where: short stacking energy: -214.823 Base-Backbone interact. energy: -2.207 local terms energy: -239.587965 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -785.045625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.045625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.532619 (E_RNA) where: Base-Base interactions energy: -560.362 where: short stacking energy: -223.640 Base-Backbone interact. energy: -0.367 local terms energy: -224.803463 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -61.898 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -708.688663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.688663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.222506 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.865 local terms energy: -204.029235 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -45.296 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -697.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071589 (E_RNA) where: Base-Base interactions energy: -490.576 where: short stacking energy: -197.144 Base-Backbone interact. energy: 0.025 local terms energy: -207.520416 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -54.361 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -636.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.378016 (E_RNA) where: Base-Base interactions energy: -454.284 where: short stacking energy: -179.932 Base-Backbone interact. energy: -1.439 local terms energy: -185.655021 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 4.860 (S_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: 144 Temperature: 1.350000 Total energy: -559.644691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299574 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -168.749 Base-Backbone interact. energy: 2.162 local terms energy: -175.805813 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 18.655 (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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -864.557493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.172115 (E_RNA) where: Base-Base interactions energy: -618.537 where: short stacking energy: -247.368 Base-Backbone interact. energy: -0.844 local terms energy: -248.791053 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -821.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.742354 (E_RNA) where: Base-Base interactions energy: -594.974 where: short stacking energy: -229.613 Base-Backbone interact. energy: -1.170 local terms energy: -225.598468 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -810.086626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.086626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.383144 (E_RNA) where: Base-Base interactions energy: -580.013 where: short stacking energy: -241.304 Base-Backbone interact. energy: 0.255 local terms energy: -230.625915 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -65.140 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: 5 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -733.080164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.080164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.471827 (E_RNA) where: Base-Base interactions energy: -513.796 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.708 local terms energy: -218.967958 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -48.403 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -736.698572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.698572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.729013 (E_RNA) where: Base-Base interactions energy: -525.347 where: short stacking energy: -201.147 Base-Backbone interact. energy: -0.452 local terms energy: -211.929847 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -699.375424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.375424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.303632 (E_RNA) where: Base-Base interactions energy: -484.046 where: short stacking energy: -208.774 Base-Backbone interact. energy: -0.507 local terms energy: -216.751078 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 1.928 (S_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: 145 Temperature: 1.285714 Total energy: -637.352158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.474408 (E_RNA) where: Base-Base interactions energy: -451.183 where: short stacking energy: -164.323 Base-Backbone interact. energy: -1.091 local terms energy: -189.200161 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -549.090649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590250 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -151.576 Base-Backbone interact. energy: 1.615 local terms energy: -188.922865 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 20.500 (S_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: 146 Temperature: 0.900000 Total energy: -865.380164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.380164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.289649 (E_RNA) where: Base-Base interactions energy: -618.808 where: short stacking energy: -247.985 Base-Backbone interact. energy: -1.215 local terms energy: -249.266328 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -811.017393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.017393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.237302 (E_RNA) where: Base-Base interactions energy: -581.571 where: short stacking energy: -226.100 Base-Backbone interact. energy: -1.474 local terms energy: -228.192164 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -56.486 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -805.302711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.302711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.804356 (E_RNA) where: Base-Base interactions energy: -577.826 where: short stacking energy: -222.587 Base-Backbone interact. energy: -1.835 local terms energy: -226.143370 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -56.178 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -737.425021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.673845 (E_RNA) where: Base-Base interactions energy: -527.815 where: short stacking energy: -216.934 Base-Backbone interact. energy: -1.496 local terms energy: -208.362956 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -52.160 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -732.563912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.563912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.634489 (E_RNA) where: Base-Base interactions energy: -524.602 where: short stacking energy: -214.159 Base-Backbone interact. energy: -0.293 local terms energy: -207.739389 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -57.065 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: 146 Temperature: 1.221429 Total energy: -726.325337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.325337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.104573 (E_RNA) where: Base-Base interactions energy: -522.219 where: short stacking energy: -204.390 Base-Backbone interact. energy: 5.082 local terms energy: -209.968073 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -644.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.800615 (E_RNA) where: Base-Base interactions energy: -459.564 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.582 local terms energy: -188.654905 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 3.855 (S_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: 146 Temperature: 1.350000 Total energy: -532.021889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485202 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.779 local terms energy: -157.509645 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 17.463 (S_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: 147 Temperature: 0.900000 Total energy: -855.627556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.627556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.271985 (E_RNA) where: Base-Base interactions energy: -621.722 where: short stacking energy: -250.716 Base-Backbone interact. energy: -0.831 local terms energy: -236.718700 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -811.886933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.886933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.959911 (E_RNA) where: Base-Base interactions energy: -583.662 where: short stacking energy: -225.316 Base-Backbone interact. energy: -0.857 local terms energy: -227.440492 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -62.804 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: 6 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -796.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.892973 (E_RNA) where: Base-Base interactions energy: -574.721 where: short stacking energy: -223.163 Base-Backbone interact. energy: -0.589 local terms energy: -221.582670 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -55.411 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -733.495311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.495311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.684043 (E_RNA) where: Base-Base interactions energy: -517.251 where: short stacking energy: -201.675 Base-Backbone interact. energy: -1.293 local terms energy: -215.140902 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -749.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.304636 (E_RNA) where: Base-Base interactions energy: -544.031 where: short stacking energy: -228.425 Base-Backbone interact. energy: -2.915 local terms energy: -203.358490 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -51.540 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: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -781.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.398114 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -232.419 Base-Backbone interact. energy: 0.032 local terms energy: -215.691561 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -65.214 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: 7 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -632.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.545638 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -169.080 Base-Backbone interact. energy: 0.710 local terms energy: -189.036636 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -549.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960928 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -152.640 Base-Backbone interact. energy: -1.057 local terms energy: -167.983356 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 17.940 (S_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: 148 Temperature: 0.900000 Total energy: -880.857503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.857503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.731362 (E_RNA) where: Base-Base interactions energy: -626.071 where: short stacking energy: -253.971 Base-Backbone interact. energy: -1.054 local terms energy: -257.606016 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -775.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.500653 (E_RNA) where: Base-Base interactions energy: -560.225 where: short stacking energy: -222.342 Base-Backbone interact. energy: 1.220 local terms energy: -216.496367 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -813.422992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.422992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.663206 (E_RNA) where: Base-Base interactions energy: -589.129 where: short stacking energy: -232.224 Base-Backbone interact. energy: -1.067 local terms energy: -223.467179 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -731.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.505778 (E_RNA) where: Base-Base interactions energy: -518.219 where: short stacking energy: -210.695 Base-Backbone interact. energy: 0.823 local terms energy: -214.109991 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -48.707 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: 148 Temperature: 1.157143 Total energy: -767.604395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.604395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.814046 (E_RNA) where: Base-Base interactions energy: -554.094 where: short stacking energy: -215.618 Base-Backbone interact. energy: 0.364 local terms energy: -214.084861 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -728.612060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.612060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.220758 (E_RNA) where: Base-Base interactions energy: -521.706 where: short stacking energy: -204.034 Base-Backbone interact. energy: -0.816 local terms energy: -206.698463 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -52.562 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: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -623.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.526192 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.232 local terms energy: -183.917954 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 6.723 (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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -545.752857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.752857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797084 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.606 local terms energy: -155.905591 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -877.712016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.712016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.350372 (E_RNA) where: Base-Base interactions energy: -626.543 where: short stacking energy: -257.540 Base-Backbone interact. energy: -0.476 local terms energy: -254.331330 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -816.268098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.268098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.480898 (E_RNA) where: Base-Base interactions energy: -574.914 where: short stacking energy: -230.990 Base-Backbone interact. energy: 2.616 local terms energy: -244.182499 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -65.049 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: 3 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -769.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709827 (E_RNA) where: Base-Base interactions energy: -550.388 where: short stacking energy: -216.306 Base-Backbone interact. energy: -1.707 local terms energy: -217.614708 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -54.097 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -758.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.384304 (E_RNA) where: Base-Base interactions energy: -533.975 where: short stacking energy: -214.803 Base-Backbone interact. energy: -2.428 local terms energy: -222.981827 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -719.048607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.443134 (E_RNA) where: Base-Base interactions energy: -498.156 where: short stacking energy: -207.127 Base-Backbone interact. energy: -1.738 local terms energy: -219.548614 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -712.438609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.563680 (E_RNA) where: Base-Base interactions energy: -524.870 where: short stacking energy: -217.138 Base-Backbone interact. energy: 0.590 local terms energy: -189.283907 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -55.289 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -633.124615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.124615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.893926 (E_RNA) where: Base-Base interactions energy: -449.454 where: short stacking energy: -163.458 Base-Backbone interact. energy: 0.029 local terms energy: -184.468578 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -31.499 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -561.015732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039044 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -150.917 Base-Backbone interact. energy: 1.323 local terms energy: -160.781456 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -867.897366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.897366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.322656 (E_RNA) where: Base-Base interactions energy: -609.625 where: short stacking energy: -249.680 Base-Backbone interact. energy: -0.845 local terms energy: -260.852454 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 3.425 (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: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -849.598404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.598404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.663248 (E_RNA) where: Base-Base interactions energy: -619.694 where: short stacking energy: -244.095 Base-Backbone interact. energy: -0.639 local terms energy: -229.330285 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -65.471 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: 150 Temperature: 1.028571 Total energy: -788.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.890930 (E_RNA) where: Base-Base interactions energy: -568.170 where: short stacking energy: -223.301 Base-Backbone interact. energy: 1.661 local terms energy: -222.381336 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -738.733704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.733704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.866583 (E_RNA) where: Base-Base interactions energy: -529.844 where: short stacking energy: -198.808 Base-Backbone interact. energy: 1.884 local terms energy: -210.907000 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -742.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.745462 (E_RNA) where: Base-Base interactions energy: -527.321 where: short stacking energy: -214.039 Base-Backbone interact. energy: 0.982 local terms energy: -216.406509 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -693.552767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.771805 (E_RNA) where: Base-Base interactions energy: -485.169 where: short stacking energy: -206.289 Base-Backbone interact. energy: -1.053 local terms energy: -208.549489 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -47.319 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: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -635.413042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.413042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.587067 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -191.675 Base-Backbone interact. energy: 1.274 local terms energy: -189.233591 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.784 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -530.461497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006449 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -152.813 Base-Backbone interact. energy: -1.925 local terms energy: -186.821948 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 19.545 (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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -865.877625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.877625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.373221 (E_RNA) where: Base-Base interactions energy: -630.647 where: short stacking energy: -245.977 Base-Backbone interact. energy: -1.370 local terms energy: -237.356612 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -808.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.233040 (E_RNA) where: Base-Base interactions energy: -570.279 where: short stacking energy: -216.963 Base-Backbone interact. energy: 0.740 local terms energy: -238.693784 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -58.304 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: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -818.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.303736 (E_RNA) where: Base-Base interactions energy: -606.761 where: short stacking energy: -231.732 Base-Backbone interact. energy: -1.318 local terms energy: -211.225474 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -59.109 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -744.951683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.951683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.334268 (E_RNA) where: Base-Base interactions energy: -516.610 where: short stacking energy: -216.711 Base-Backbone interact. energy: -0.190 local terms energy: -228.534380 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -766.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.674422 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -218.170 Base-Backbone interact. energy: -0.597 local terms energy: -222.425271 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -58.077 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -651.582707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.582707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.780596 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -188.594 Base-Backbone interact. energy: -1.421 local terms energy: -181.356778 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 1.198 (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: 8 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -685.047795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.047795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.910746 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -206.472 Base-Backbone interact. energy: -0.635 local terms energy: -179.107752 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.863 (S_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: 151 Temperature: 1.350000 Total energy: -557.833835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151846 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -161.907 Base-Backbone interact. energy: -1.538 local terms energy: -167.938409 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 15.318 (S_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: 152 Temperature: 0.900000 Total energy: -855.082502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.082502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.237680 (E_RNA) where: Base-Base interactions energy: -614.176 where: short stacking energy: -251.770 Base-Backbone interact. energy: 2.663 local terms energy: -246.724632 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -68.768 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -813.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.589675 (E_RNA) where: Base-Base interactions energy: -582.563 where: short stacking energy: -230.597 Base-Backbone interact. energy: -0.979 local terms energy: -230.046948 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -826.212530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.212530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.650531 (E_RNA) where: Base-Base interactions energy: -583.868 where: short stacking energy: -230.836 Base-Backbone interact. energy: 0.338 local terms energy: -243.119794 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -65.701 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: 5 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -752.568730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.568730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.999544 (E_RNA) where: Base-Base interactions energy: -532.264 where: short stacking energy: -227.931 Base-Backbone interact. energy: -0.653 local terms energy: -220.082158 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -60.915 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: 4 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -758.733962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.733962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.574765 (E_RNA) where: Base-Base interactions energy: -537.215 where: short stacking energy: -220.591 Base-Backbone interact. energy: -1.523 local terms energy: -220.836576 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.841 (S_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: 152 Temperature: 1.221429 Total energy: -660.280730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.709108 (E_RNA) where: Base-Base interactions energy: -475.272 where: short stacking energy: -184.156 Base-Backbone interact. energy: 0.932 local terms energy: -189.369045 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 3.428 (S_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: 152 Temperature: 1.285714 Total energy: -666.026651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.026651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.088063 (E_RNA) where: Base-Base interactions energy: -477.271 where: short stacking energy: -187.178 Base-Backbone interact. energy: -1.126 local terms energy: -188.690554 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -556.162974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087510 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -157.383 Base-Backbone interact. energy: -1.291 local terms energy: -184.131238 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -866.986539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.986539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.834042 (E_RNA) where: Base-Base interactions energy: -623.447 where: short stacking energy: -256.180 Base-Backbone interact. energy: -1.765 local terms energy: -245.621730 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -819.104249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.104249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.779512 (E_RNA) where: Base-Base interactions energy: -598.297 where: short stacking energy: -243.272 Base-Backbone interact. energy: -0.376 local terms energy: -221.105966 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -65.272 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -778.247856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.247856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.381263 (E_RNA) where: Base-Base interactions energy: -543.953 where: short stacking energy: -208.642 Base-Backbone interact. energy: -0.999 local terms energy: -233.429087 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -763.392846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.392846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.013646 (E_RNA) where: Base-Base interactions energy: -546.124 where: short stacking energy: -224.631 Base-Backbone interact. energy: 1.607 local terms energy: -219.496757 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -54.721 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -734.653022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.653022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.778161 (E_RNA) where: Base-Base interactions energy: -518.566 where: short stacking energy: -210.739 Base-Backbone interact. energy: -1.629 local terms energy: -214.583069 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -698.318652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.009453 (E_RNA) where: Base-Base interactions energy: -493.011 where: short stacking energy: -194.196 Base-Backbone interact. energy: -1.349 local terms energy: -204.648745 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -42.017 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -655.224160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.224160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.105125 (E_RNA) where: Base-Base interactions energy: -494.187 where: short stacking energy: -198.301 Base-Backbone interact. energy: 2.737 local terms energy: -165.656044 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.881 (S_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: 153 Temperature: 1.350000 Total energy: -522.266681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.548583 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.249 local terms energy: -155.364546 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 19.282 (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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -860.617379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.617379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.892350 (E_RNA) where: Base-Base interactions energy: -605.330 where: short stacking energy: -247.028 Base-Backbone interact. energy: -0.903 local terms energy: -258.659390 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 4.275 (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: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -816.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.956463 (E_RNA) where: Base-Base interactions energy: -597.666 where: short stacking energy: -234.441 Base-Backbone interact. energy: 2.170 local terms energy: -221.461053 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -66.210 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: 4 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -803.589494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.589494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.052449 (E_RNA) where: Base-Base interactions energy: -574.833 where: short stacking energy: -228.608 Base-Backbone interact. energy: -1.508 local terms energy: -227.710993 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -58.989 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -762.859433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.859433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.375538 (E_RNA) where: Base-Base interactions energy: -529.104 where: short stacking energy: -203.587 Base-Backbone interact. energy: -1.264 local terms energy: -233.007733 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -56.717 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: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -732.895413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.895413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.043570 (E_RNA) where: Base-Base interactions energy: -506.601 where: short stacking energy: -205.652 Base-Backbone interact. energy: 0.071 local terms energy: -227.514150 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 1.148 (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: 8 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -701.965789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.965789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276463 (E_RNA) where: Base-Base interactions energy: -497.575 where: short stacking energy: -203.841 Base-Backbone interact. energy: 0.316 local terms energy: -205.017985 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -47.381 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: 7 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -652.292037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.292037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.963225 (E_RNA) where: Base-Base interactions energy: -481.449 where: short stacking energy: -178.298 Base-Backbone interact. energy: 0.511 local terms energy: -172.025488 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -526.950836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399576 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -161.442 Base-Backbone interact. energy: 0.365 local terms energy: -137.214378 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 22.449 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -867.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.236476 (E_RNA) where: Base-Base interactions energy: -610.688 where: short stacking energy: -244.947 Base-Backbone interact. energy: -0.921 local terms energy: -259.626830 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -823.531821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.531821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.247791 (E_RNA) where: Base-Base interactions energy: -595.269 where: short stacking energy: -233.589 Base-Backbone interact. energy: -0.435 local terms energy: -228.543756 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -807.034724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.034724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.906024 (E_RNA) where: Base-Base interactions energy: -567.868 where: short stacking energy: -218.048 Base-Backbone interact. energy: 0.384 local terms energy: -240.421635 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -777.079257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.079257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.637551 (E_RNA) where: Base-Base interactions energy: -549.820 where: short stacking energy: -212.899 Base-Backbone interact. energy: 1.750 local terms energy: -229.567161 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -724.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124134 (E_RNA) where: Base-Base interactions energy: -511.515 where: short stacking energy: -199.428 Base-Backbone interact. energy: -0.221 local terms energy: -213.388041 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -60.126 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -688.059555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.059555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.535567 (E_RNA) where: Base-Base interactions energy: -481.397 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.465 local terms energy: -206.673125 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -47.224 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -662.050687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.050687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.421159 (E_RNA) where: Base-Base interactions energy: -485.017 where: short stacking energy: -194.271 Base-Backbone interact. energy: 1.441 local terms energy: -179.845106 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -532.269794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293471 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -166.407 Base-Backbone interact. energy: -3.405 local terms energy: -156.101395 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 17.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -869.629886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.629886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.452404 (E_RNA) where: Base-Base interactions energy: -622.903 where: short stacking energy: -248.702 Base-Backbone interact. energy: 0.682 local terms energy: -251.231370 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -71.415 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -830.299751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.299751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.938466 (E_RNA) where: Base-Base interactions energy: -591.714 where: short stacking energy: -235.891 Base-Backbone interact. energy: -0.473 local terms energy: -238.751790 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -62.798 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -784.070089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.070089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.690416 (E_RNA) where: Base-Base interactions energy: -541.991 where: short stacking energy: -217.736 Base-Backbone interact. energy: -1.197 local terms energy: -241.502966 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -59.079 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -798.445672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.320007 (E_RNA) where: Base-Base interactions energy: -561.578 where: short stacking energy: -227.630 Base-Backbone interact. energy: -0.795 local terms energy: -236.947722 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -64.914 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -753.192563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.192563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.687302 (E_RNA) where: Base-Base interactions energy: -538.601 where: short stacking energy: -231.063 Base-Backbone interact. energy: -0.119 local terms energy: -216.966917 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -698.250774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.250774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.285514 (E_RNA) where: Base-Base interactions energy: -500.324 where: short stacking energy: -198.443 Base-Backbone interact. energy: -1.351 local terms energy: -197.610561 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -654.426362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.426362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.307911 (E_RNA) where: Base-Base interactions energy: -472.884 where: short stacking energy: -184.863 Base-Backbone interact. energy: 0.138 local terms energy: -182.562509 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -538.927772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914550 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -152.252 Base-Backbone interact. energy: 0.105 local terms energy: -167.355708 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 17.987 (S_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: 157 Temperature: 0.900000 Total energy: -869.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.975763 (E_RNA) where: Base-Base interactions energy: -617.850 where: short stacking energy: -249.165 Base-Backbone interact. energy: -0.582 local terms energy: -255.543368 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -829.242940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.242940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.426278 (E_RNA) where: Base-Base interactions energy: -581.091 where: short stacking energy: -227.826 Base-Backbone interact. energy: -1.069 local terms energy: -247.265997 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -762.251914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.251914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.943435 (E_RNA) where: Base-Base interactions energy: -536.017 where: short stacking energy: -222.509 Base-Backbone interact. energy: -1.198 local terms energy: -225.728409 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -62.147 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -782.893444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.893444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.201468 (E_RNA) where: Base-Base interactions energy: -571.542 where: short stacking energy: -222.155 Base-Backbone interact. energy: 0.613 local terms energy: -212.273235 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -64.569 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -705.304822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.304822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.281757 (E_RNA) where: Base-Base interactions energy: -513.925 where: short stacking energy: -213.635 Base-Backbone interact. energy: -0.391 local terms energy: -194.965821 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 3.977 (S_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: 1.221429 Total energy: -676.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.970107 (E_RNA) where: Base-Base interactions energy: -489.149 where: short stacking energy: -201.872 Base-Backbone interact. energy: -1.329 local terms energy: -190.492679 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 4.783 (S_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: 157 Temperature: 1.285714 Total energy: -668.523152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.523152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.160270 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -177.586 Base-Backbone interact. energy: -1.445 local terms energy: -178.926639 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.439 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -533.174706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.174706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717656 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.809 local terms energy: -156.092204 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -865.191506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.191506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.016715 (E_RNA) where: Base-Base interactions energy: -607.058 where: short stacking energy: -239.738 Base-Backbone interact. energy: -1.293 local terms energy: -261.665163 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -851.191783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.191783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.611631 (E_RNA) where: Base-Base interactions energy: -604.068 where: short stacking energy: -240.966 Base-Backbone interact. energy: -0.600 local terms energy: -246.942795 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -59.758 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: 4 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -797.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.097006 (E_RNA) where: Base-Base interactions energy: -566.532 where: short stacking energy: -230.484 Base-Backbone interact. energy: -1.598 local terms energy: -229.967103 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -59.329 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -743.556635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.556635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.036248 (E_RNA) where: Base-Base interactions energy: -526.599 where: short stacking energy: -213.883 Base-Backbone interact. energy: 0.320 local terms energy: -217.758109 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -62.078 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: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -698.800806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.800806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.672288 (E_RNA) where: Base-Base interactions energy: -502.108 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.738 local terms energy: -200.825712 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -666.196841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.196841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.005676 (E_RNA) where: Base-Base interactions energy: -481.616 where: short stacking energy: -186.325 Base-Backbone interact. energy: -0.376 local terms energy: -185.014106 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -648.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876049 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -176.964 Base-Backbone interact. energy: -1.072 local terms energy: -193.434833 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -36.006 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -520.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.271851 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -148.148 Base-Backbone interact. energy: -1.376 local terms energy: -167.235151 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 19.977 (S_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: 159 Temperature: 0.900000 Total energy: -874.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.161183 (E_RNA) where: Base-Base interactions energy: -617.601 where: short stacking energy: -259.332 Base-Backbone interact. energy: -1.562 local terms energy: -259.998300 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -822.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.372006 (E_RNA) where: Base-Base interactions energy: -584.804 where: short stacking energy: -220.780 Base-Backbone interact. energy: -0.689 local terms energy: -237.878792 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -63.163 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: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -813.943993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.943993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.328691 (E_RNA) where: Base-Base interactions energy: -571.698 where: short stacking energy: -230.360 Base-Backbone interact. energy: -0.720 local terms energy: -241.910456 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -63.016 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: 3 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -769.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.915109 (E_RNA) where: Base-Base interactions energy: -538.518 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.735 local terms energy: -230.661797 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -60.627 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -704.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.354073 (E_RNA) where: Base-Base interactions energy: -500.208 where: short stacking energy: -198.714 Base-Backbone interact. energy: -0.333 local terms energy: -208.813064 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -667.147954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.147954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.467337 (E_RNA) where: Base-Base interactions energy: -480.139 where: short stacking energy: -176.656 Base-Backbone interact. energy: 9.343 local terms energy: -196.671519 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -45.243 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: 159 Temperature: 1.285714 Total energy: -668.169090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.169090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.665346 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.839 local terms energy: -194.709076 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -552.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079571 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.539 local terms energy: -176.070414 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -890.668137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.668137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.001471 (E_RNA) where: Base-Base interactions energy: -634.650 where: short stacking energy: -264.515 Base-Backbone interact. energy: -0.479 local terms energy: -258.871952 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -80.499 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -846.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.952294 (E_RNA) where: Base-Base interactions energy: -597.387 where: short stacking energy: -232.032 Base-Backbone interact. energy: 0.695 local terms energy: -250.260657 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -63.097 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: 3 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -797.904974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.904974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.204998 (E_RNA) where: Base-Base interactions energy: -562.311 where: short stacking energy: -229.368 Base-Backbone interact. energy: -0.983 local terms energy: -234.911324 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -62.677 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: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -793.875793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.875793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.272708 (E_RNA) where: Base-Base interactions energy: -579.407 where: short stacking energy: -231.766 Base-Backbone interact. energy: 0.019 local terms energy: -214.884472 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -59.845 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -700.866153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.866153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.577902 (E_RNA) where: Base-Base interactions energy: -503.343 where: short stacking energy: -187.555 Base-Backbone interact. energy: -0.992 local terms energy: -199.243199 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -688.633755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.633755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.491102 (E_RNA) where: Base-Base interactions energy: -484.531 where: short stacking energy: -191.771 Base-Backbone interact. energy: -0.629 local terms energy: -207.330989 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 3.857 (S_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: 160 Temperature: 1.285714 Total energy: -680.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.404088 (E_RNA) where: Base-Base interactions energy: -475.902 where: short stacking energy: -197.204 Base-Backbone interact. energy: -0.209 local terms energy: -206.293479 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 1.700 (S_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: 160 Temperature: 1.350000 Total energy: -526.139215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420686 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -163.076 Base-Backbone interact. energy: 1.936 local terms energy: -155.990599 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 19.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -863.740186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.740186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.704145 (E_RNA) where: Base-Base interactions energy: -612.084 where: short stacking energy: -249.973 Base-Backbone interact. energy: -0.571 local terms energy: -255.049228 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -855.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.449056 (E_RNA) where: Base-Base interactions energy: -612.053 where: short stacking energy: -241.724 Base-Backbone interact. energy: -0.586 local terms energy: -242.809890 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -66.800 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: 161 Temperature: 1.028571 Total energy: -796.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.010292 (E_RNA) where: Base-Base interactions energy: -569.530 where: short stacking energy: -230.714 Base-Backbone interact. energy: -1.139 local terms energy: -226.340933 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -710.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.807148 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -201.302 Base-Backbone interact. energy: -0.182 local terms energy: -197.872859 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -785.831735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.831735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.120357 (E_RNA) where: Base-Base interactions energy: -563.365 where: short stacking energy: -217.757 Base-Backbone interact. energy: -1.377 local terms energy: -221.378546 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -675.742080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.742080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.032599 (E_RNA) where: Base-Base interactions energy: -479.308 where: short stacking energy: -192.022 Base-Backbone interact. energy: 0.158 local terms energy: -196.881810 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -47.844 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: 5 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -683.479447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.479447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.215956 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -195.832 Base-Backbone interact. energy: -1.014 local terms energy: -204.353036 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 3.737 (S_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: 161 Temperature: 1.350000 Total energy: -543.789802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697229 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.271 local terms energy: -156.124740 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 18.907 (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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -875.268662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.268662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.790324 (E_RNA) where: Base-Base interactions energy: -623.949 where: short stacking energy: -253.040 Base-Backbone interact. energy: -0.726 local terms energy: -254.114509 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 3.522 (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: 6 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -847.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.130588 (E_RNA) where: Base-Base interactions energy: -593.776 where: short stacking energy: -235.574 Base-Backbone interact. energy: 0.312 local terms energy: -254.666453 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -68.909 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -796.751705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.751705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.200818 (E_RNA) where: Base-Base interactions energy: -562.622 where: short stacking energy: -226.989 Base-Backbone interact. energy: -0.772 local terms energy: -233.806781 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -715.705495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.705495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.061875 (E_RNA) where: Base-Base interactions energy: -517.369 where: short stacking energy: -208.177 Base-Backbone interact. energy: 0.875 local terms energy: -204.568353 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 5.356 (S_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: 162 Temperature: 1.157143 Total energy: -781.448392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.448392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.808434 (E_RNA) where: Base-Base interactions energy: -548.730 where: short stacking energy: -215.798 Base-Backbone interact. energy: -1.947 local terms energy: -231.131405 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -65.031 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: 8 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -707.190827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.190827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.626606 (E_RNA) where: Base-Base interactions energy: -502.529 where: short stacking energy: -204.673 Base-Backbone interact. energy: 3.927 local terms energy: -209.024620 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -57.649 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: 5 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -657.871792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.871792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.119193 (E_RNA) where: Base-Base interactions energy: -477.182 where: short stacking energy: -189.533 Base-Backbone interact. energy: -1.530 local terms energy: -183.406449 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -535.330770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812806 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -158.073 Base-Backbone interact. energy: -1.122 local terms energy: -171.897901 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 22.482 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -849.943283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.943283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.263694 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -243.525 Base-Backbone interact. energy: -1.759 local terms energy: -247.489270 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -850.896490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.896490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.060819 (E_RNA) where: Base-Base interactions energy: -609.881 where: short stacking energy: -240.508 Base-Backbone interact. energy: 0.422 local terms energy: -241.601680 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -782.637832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.637832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.698671 (E_RNA) where: Base-Base interactions energy: -543.440 where: short stacking energy: -224.889 Base-Backbone interact. energy: -0.561 local terms energy: -239.697586 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -775.376697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.376697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.231780 (E_RNA) where: Base-Base interactions energy: -549.952 where: short stacking energy: -215.177 Base-Backbone interact. energy: -0.285 local terms energy: -225.994510 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -58.102 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -696.366441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.366441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.325399 (E_RNA) where: Base-Base interactions energy: -498.154 where: short stacking energy: -208.974 Base-Backbone interact. energy: -0.968 local terms energy: -199.203383 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 1.959 (S_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: 163 Temperature: 1.221429 Total energy: -669.336537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.336537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.787728 (E_RNA) where: Base-Base interactions energy: -499.091 where: short stacking energy: -202.367 Base-Backbone interact. energy: 0.307 local terms energy: -174.004403 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -671.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.032183 (E_RNA) where: Base-Base interactions energy: -483.810 where: short stacking energy: -198.205 Base-Backbone interact. energy: -1.010 local terms energy: -191.212540 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 4.350 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -552.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189688 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -149.595 Base-Backbone interact. energy: 2.368 local terms energy: -170.431424 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 21.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -857.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.401951 (E_RNA) where: Base-Base interactions energy: -622.925 where: short stacking energy: -251.594 Base-Backbone interact. energy: -0.456 local terms energy: -234.021722 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -852.427724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.427724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.553471 (E_RNA) where: Base-Base interactions energy: -602.561 where: short stacking energy: -240.845 Base-Backbone interact. energy: -1.187 local terms energy: -251.805687 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -792.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.482273 (E_RNA) where: Base-Base interactions energy: -570.675 where: short stacking energy: -221.808 Base-Backbone interact. energy: 0.541 local terms energy: -223.348284 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -754.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.801113 (E_RNA) where: Base-Base interactions energy: -543.379 where: short stacking energy: -210.312 Base-Backbone interact. energy: -1.118 local terms energy: -210.304205 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -711.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.444732 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.833 local terms energy: -203.212283 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -46.637 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: 7 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -688.264126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.870723 (E_RNA) where: Base-Base interactions energy: -499.070 where: short stacking energy: -196.502 Base-Backbone interact. energy: -1.802 local terms energy: -191.998909 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 4.607 (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: 5 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -708.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.480916 (E_RNA) where: Base-Base interactions energy: -505.844 where: short stacking energy: -204.049 Base-Backbone interact. energy: -0.461 local terms energy: -207.175803 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 4.790 (S_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: 164 Temperature: 1.350000 Total energy: -570.838977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784062 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -179.535 Base-Backbone interact. energy: 2.822 local terms energy: -158.440059 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 16.945 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -868.085295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.085295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.367847 (E_RNA) where: Base-Base interactions energy: -614.045 where: short stacking energy: -241.467 Base-Backbone interact. energy: -0.206 local terms energy: -254.116876 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -839.406287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.406287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.126389 (E_RNA) where: Base-Base interactions energy: -595.059 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.980 local terms energy: -246.087648 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 2.720 (S_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: 165 Temperature: 1.028571 Total energy: -819.243723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.243723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.438596 (E_RNA) where: Base-Base interactions energy: -578.160 where: short stacking energy: -235.185 Base-Backbone interact. energy: -0.921 local terms energy: -240.357592 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -756.289174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.289174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.491808 (E_RNA) where: Base-Base interactions energy: -539.588 where: short stacking energy: -209.458 Base-Backbone interact. energy: -1.649 local terms energy: -215.255243 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -54.874 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: 8 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -739.854948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.312683 (E_RNA) where: Base-Base interactions energy: -537.875 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.350 local terms energy: -202.087307 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -682.849010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.849010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.228128 (E_RNA) where: Base-Base interactions energy: -485.511 where: short stacking energy: -186.861 Base-Backbone interact. energy: 2.374 local terms energy: -201.091079 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -698.124715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.124715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.709638 (E_RNA) where: Base-Base interactions energy: -509.054 where: short stacking energy: -203.021 Base-Backbone interact. energy: -0.953 local terms energy: -193.702610 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 5.585 (S_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: 1.350000 Total energy: -558.819720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416488 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.044 local terms energy: -171.282053 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -874.241005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.241005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.630200 (E_RNA) where: Base-Base interactions energy: -635.473 where: short stacking energy: -252.000 Base-Backbone interact. energy: 2.139 local terms energy: -241.296188 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -837.415216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.415216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.398969 (E_RNA) where: Base-Base interactions energy: -596.275 where: short stacking energy: -249.289 Base-Backbone interact. energy: -0.593 local terms energy: -243.531373 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 2.984 (S_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: 166 Temperature: 1.028571 Total energy: -811.740365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.227874 (E_RNA) where: Base-Base interactions energy: -575.752 where: short stacking energy: -239.963 Base-Backbone interact. energy: 0.320 local terms energy: -236.796148 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -769.740980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.740980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.709324 (E_RNA) where: Base-Base interactions energy: -532.487 where: short stacking energy: -218.397 Base-Backbone interact. energy: -0.427 local terms energy: -237.795481 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -57.885 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -719.235611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.235611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.080876 (E_RNA) where: Base-Base interactions energy: -514.446 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.209 local terms energy: -205.426146 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -55.397 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -687.121060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.179643 (E_RNA) where: Base-Base interactions energy: -486.374 where: short stacking energy: -183.460 Base-Backbone interact. energy: 1.595 local terms energy: -203.400333 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 1.059 (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: 5 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -659.161495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.161495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.085879 (E_RNA) where: Base-Base interactions energy: -468.344 where: short stacking energy: -181.998 Base-Backbone interact. energy: -2.335 local terms energy: -192.406072 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -563.047409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045116 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -156.817 Base-Backbone interact. energy: 2.297 local terms energy: -178.417026 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -862.750799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.750799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.806761 (E_RNA) where: Base-Base interactions energy: -622.368 where: short stacking energy: -235.781 Base-Backbone interact. energy: -0.572 local terms energy: -239.866936 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -64.846 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: 4 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -842.469687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.469687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.794328 (E_RNA) where: Base-Base interactions energy: -598.010 where: short stacking energy: -248.663 Base-Backbone interact. energy: 1.317 local terms energy: -246.100929 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -71.884 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: 2 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -813.244195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.244195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.479226 (E_RNA) where: Base-Base interactions energy: -572.800 where: short stacking energy: -241.166 Base-Backbone interact. energy: 0.118 local terms energy: -244.797358 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 4.235 (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: 3 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -763.276388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.276388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.642234 (E_RNA) where: Base-Base interactions energy: -550.150 where: short stacking energy: -222.016 Base-Backbone interact. energy: 0.297 local terms energy: -213.789050 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -63.661 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: 8 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -704.067848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.067848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.831670 (E_RNA) where: Base-Base interactions energy: -503.803 where: short stacking energy: -189.175 Base-Backbone interact. energy: -0.766 local terms energy: -200.262230 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -697.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.699761 (E_RNA) where: Base-Base interactions energy: -487.907 where: short stacking energy: -182.175 Base-Backbone interact. energy: -0.882 local terms energy: -213.910777 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 4.801 (S_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: 167 Temperature: 1.285714 Total energy: -644.655149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.655149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.598068 (E_RNA) where: Base-Base interactions energy: -485.132 where: short stacking energy: -181.070 Base-Backbone interact. energy: 1.084 local terms energy: -162.550451 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 1.943 (S_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: 167 Temperature: 1.350000 Total energy: -560.333013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694423 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.257 local terms energy: -158.444418 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -856.013104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.013104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.236126 (E_RNA) where: Base-Base interactions energy: -615.191 where: short stacking energy: -239.978 Base-Backbone interact. energy: -1.633 local terms energy: -239.412889 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -853.613787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.613787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.038005 (E_RNA) where: Base-Base interactions energy: -614.788 where: short stacking energy: -256.981 Base-Backbone interact. energy: -1.302 local terms energy: -237.948103 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -77.425 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: 2 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -831.124725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.598651 (E_RNA) where: Base-Base interactions energy: -590.478 where: short stacking energy: -240.231 Base-Backbone interact. energy: -0.960 local terms energy: -244.160164 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 4.474 (S_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: 168 Temperature: 1.092857 Total energy: -760.728441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.728441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.283922 (E_RNA) where: Base-Base interactions energy: -534.463 where: short stacking energy: -211.502 Base-Backbone interact. energy: -1.526 local terms energy: -225.294558 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -56.581 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -693.855997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900310 (E_RNA) where: Base-Base interactions energy: -496.088 where: short stacking energy: -200.083 Base-Backbone interact. energy: -0.033 local terms energy: -201.779627 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 4.044 (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: 8 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -702.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.925061 (E_RNA) where: Base-Base interactions energy: -486.463 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.365 local terms energy: -216.097212 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -50.279 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: 7 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -679.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.208588 (E_RNA) where: Base-Base interactions energy: -490.194 where: short stacking energy: -182.228 Base-Backbone interact. energy: -1.644 local terms energy: -188.371181 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -569.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717257 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -165.585 Base-Backbone interact. energy: -1.485 local terms energy: -175.815229 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 19.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -855.178585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.178585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.635130 (E_RNA) where: Base-Base interactions energy: -619.585 where: short stacking energy: -239.036 Base-Backbone interact. energy: -0.673 local terms energy: -235.376813 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -853.362017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.362017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.736748 (E_RNA) where: Base-Base interactions energy: -602.747 where: short stacking energy: -251.306 Base-Backbone interact. energy: -0.937 local terms energy: -250.052440 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -75.504 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -816.940298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.940298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.999013 (E_RNA) where: Base-Base interactions energy: -575.846 where: short stacking energy: -223.335 Base-Backbone interact. energy: -0.658 local terms energy: -244.495432 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 4.059 (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: 3 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -774.394902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.394902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.500412 (E_RNA) where: Base-Base interactions energy: -543.370 where: short stacking energy: -210.269 Base-Backbone interact. energy: 0.021 local terms energy: -231.151619 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -63.225 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: 5 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -746.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.204132 (E_RNA) where: Base-Base interactions energy: -527.497 where: short stacking energy: -223.851 Base-Backbone interact. energy: -1.214 local terms energy: -220.493298 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 3.169 (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: 8 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -730.223971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.223971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.951657 (E_RNA) where: Base-Base interactions energy: -516.900 where: short stacking energy: -201.752 Base-Backbone interact. energy: -0.518 local terms energy: -213.533963 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -676.823080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.823080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744858 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -190.866 Base-Backbone interact. energy: -1.306 local terms energy: -189.139495 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 2.922 (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: 169 Temperature: 1.350000 Total energy: -576.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650919 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -152.026 Base-Backbone interact. energy: 0.016 local terms energy: -178.202966 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -869.609599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.609599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.715357 (E_RNA) where: Base-Base interactions energy: -620.904 where: short stacking energy: -250.180 Base-Backbone interact. energy: -0.453 local terms energy: -248.357814 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -69.447 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: 4 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -840.737195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.737195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.961245 (E_RNA) where: Base-Base interactions energy: -593.035 where: short stacking energy: -244.358 Base-Backbone interact. energy: -1.783 local terms energy: -246.143900 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -798.271224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.271224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406922 (E_RNA) where: Base-Base interactions energy: -572.679 where: short stacking energy: -236.292 Base-Backbone interact. energy: -1.831 local terms energy: -226.896593 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 3.136 (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: 3 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -771.134957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.134957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.568189 (E_RNA) where: Base-Base interactions energy: -557.586 where: short stacking energy: -230.861 Base-Backbone interact. energy: -0.738 local terms energy: -213.244618 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -61.501 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -735.865012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.865012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.736222 (E_RNA) where: Base-Base interactions energy: -506.329 where: short stacking energy: -203.550 Base-Backbone interact. energy: 0.011 local terms energy: -232.418326 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -743.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.532499 (E_RNA) where: Base-Base interactions energy: -539.871 where: short stacking energy: -215.511 Base-Backbone interact. energy: -0.318 local terms energy: -203.343616 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -54.572 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -663.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.321467 (E_RNA) where: Base-Base interactions energy: -497.460 where: short stacking energy: -185.241 Base-Backbone interact. energy: -0.738 local terms energy: -167.123248 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -547.616201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950987 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -152.673 Base-Backbone interact. energy: 0.019 local terms energy: -154.566851 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 14.335 (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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -873.558635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.558635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.805316 (E_RNA) where: Base-Base interactions energy: -631.444 where: short stacking energy: -249.694 Base-Backbone interact. energy: -0.989 local terms energy: -241.372617 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -67.516 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: 171 Temperature: 0.964286 Total energy: -857.558606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.558606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.628703 (E_RNA) where: Base-Base interactions energy: -608.272 where: short stacking energy: -250.157 Base-Backbone interact. energy: -1.037 local terms energy: -249.319734 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -793.262452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.262452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.774566 (E_RNA) where: Base-Base interactions energy: -563.233 where: short stacking energy: -224.347 Base-Backbone interact. energy: -1.090 local terms energy: -232.451168 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 3.512 (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: 3 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -784.314098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.314098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.865868 (E_RNA) where: Base-Base interactions energy: -554.051 where: short stacking energy: -214.856 Base-Backbone interact. energy: -2.000 local terms energy: -228.814218 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -61.174 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -722.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.227500 (E_RNA) where: Base-Base interactions energy: -504.204 where: short stacking energy: -204.456 Base-Backbone interact. energy: 0.234 local terms energy: -219.257867 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -47.288 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -699.367151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.367151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.880877 (E_RNA) where: Base-Base interactions energy: -497.109 where: short stacking energy: -194.353 Base-Backbone interact. energy: -0.954 local terms energy: -201.817606 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -48.489 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -677.515507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.515507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.158247 (E_RNA) where: Base-Base interactions energy: -499.978 where: short stacking energy: -190.848 Base-Backbone interact. energy: 12.836 local terms energy: -191.015787 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -44.162 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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -547.451937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404620 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.699 local terms energy: -146.909644 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 15.953 (S_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: 172 Temperature: 0.900000 Total energy: -868.533057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.533057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.663107 (E_RNA) where: Base-Base interactions energy: -609.898 where: short stacking energy: -248.222 Base-Backbone interact. energy: -1.164 local terms energy: -257.601200 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -73.772 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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -850.044076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.044076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.445927 (E_RNA) where: Base-Base interactions energy: -614.956 where: short stacking energy: -238.657 Base-Backbone interact. energy: -0.302 local terms energy: -235.188686 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -66.123 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -791.885131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.885131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.277094 (E_RNA) where: Base-Base interactions energy: -546.113 where: short stacking energy: -219.392 Base-Backbone interact. energy: -0.649 local terms energy: -245.514857 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -62.234 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: 2 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -788.283816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.283816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.865942 (E_RNA) where: Base-Base interactions energy: -563.183 where: short stacking energy: -205.965 Base-Backbone interact. energy: -1.514 local terms energy: -227.168292 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 3.582 (S_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: 172 Temperature: 1.157143 Total energy: -704.623255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.623255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.176354 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -194.794 Base-Backbone interact. energy: -0.673 local terms energy: -203.631441 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -46.846 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -712.359528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.359528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.657410 (E_RNA) where: Base-Base interactions energy: -509.579 where: short stacking energy: -210.113 Base-Backbone interact. energy: -1.098 local terms energy: -202.980837 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -685.608303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.608303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.184355 (E_RNA) where: Base-Base interactions energy: -487.737 where: short stacking energy: -189.375 Base-Backbone interact. energy: -0.116 local terms energy: -201.331606 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 3.576 (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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -589.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521362 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -165.173 Base-Backbone interact. energy: -1.712 local terms energy: -179.041328 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -865.168702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.526913 (E_RNA) where: Base-Base interactions energy: -607.570 where: short stacking energy: -245.952 Base-Backbone interact. energy: -0.534 local terms energy: -257.422662 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -835.424037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.424037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.826590 (E_RNA) where: Base-Base interactions energy: -616.379 where: short stacking energy: -237.146 Base-Backbone interact. energy: -0.662 local terms energy: -218.785794 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -789.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.477397 (E_RNA) where: Base-Base interactions energy: -557.152 where: short stacking energy: -226.144 Base-Backbone interact. energy: -0.037 local terms energy: -232.288289 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -65.794 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -806.952514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.952514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.030081 (E_RNA) where: Base-Base interactions energy: -576.331 where: short stacking energy: -224.737 Base-Backbone interact. energy: -1.151 local terms energy: -232.548302 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 3.078 (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: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -705.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.659645 (E_RNA) where: Base-Base interactions energy: -514.105 where: short stacking energy: -200.554 Base-Backbone interact. energy: -1.063 local terms energy: -190.491862 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -701.106086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.106086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.535312 (E_RNA) where: Base-Base interactions energy: -513.454 where: short stacking energy: -203.651 Base-Backbone interact. energy: -0.644 local terms energy: -187.436536 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -49.349 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: 7 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -670.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.034910 (E_RNA) where: Base-Base interactions energy: -471.947 where: short stacking energy: -191.688 Base-Backbone interact. energy: -0.839 local terms energy: -199.249043 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 1.318 (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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -540.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383700 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.665 local terms energy: -159.402806 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 15.813 (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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -864.652778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.652778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.852764 (E_RNA) where: Base-Base interactions energy: -614.434 where: short stacking energy: -254.367 Base-Backbone interact. energy: -1.558 local terms energy: -248.860970 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -72.702 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: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -822.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.801356 (E_RNA) where: Base-Base interactions energy: -601.392 where: short stacking energy: -236.429 Base-Backbone interact. energy: 3.120 local terms energy: -224.529348 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -828.010527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.010527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.574701 (E_RNA) where: Base-Base interactions energy: -598.279 where: short stacking energy: -235.237 Base-Backbone interact. energy: 0.312 local terms energy: -232.607979 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 2.564 (S_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: 174 Temperature: 1.092857 Total energy: -783.185189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.185189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.865736 (E_RNA) where: Base-Base interactions energy: -561.131 where: short stacking energy: -230.428 Base-Backbone interact. energy: -0.905 local terms energy: -221.829492 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -56.743 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -728.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.795964 (E_RNA) where: Base-Base interactions energy: -517.563 where: short stacking energy: -219.046 Base-Backbone interact. energy: -0.396 local terms energy: -211.836401 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -720.773671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.773671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.386785 (E_RNA) where: Base-Base interactions energy: -502.304 where: short stacking energy: -208.788 Base-Backbone interact. energy: 0.244 local terms energy: -219.326738 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -670.009344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.009344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.413194 (E_RNA) where: Base-Base interactions energy: -484.642 where: short stacking energy: -200.184 Base-Backbone interact. energy: 1.159 local terms energy: -186.929989 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -558.799269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092153 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -156.084 Base-Backbone interact. energy: -1.270 local terms energy: -162.651887 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 16.293 (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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -870.836574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.836574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.244876 (E_RNA) where: Base-Base interactions energy: -611.674 where: short stacking energy: -245.264 Base-Backbone interact. energy: 3.418 local terms energy: -262.988958 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -76.456 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: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -825.093101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.093101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.333604 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.432 local terms energy: -218.591105 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -829.198270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.198270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.627715 (E_RNA) where: Base-Base interactions energy: -586.966 where: short stacking energy: -236.891 Base-Backbone interact. energy: 0.328 local terms energy: -244.988994 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 2.429 (S_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: 175 Temperature: 1.092857 Total energy: -787.467802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.467802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.687559 (E_RNA) where: Base-Base interactions energy: -563.351 where: short stacking energy: -226.942 Base-Backbone interact. energy: -0.482 local terms energy: -223.854575 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -61.547 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: 5 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -729.684545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.684545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.135903 (E_RNA) where: Base-Base interactions energy: -508.654 where: short stacking energy: -209.193 Base-Backbone interact. energy: -1.291 local terms energy: -220.191248 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -53.341 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -692.238261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.678253 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -198.200 Base-Backbone interact. energy: 0.852 local terms energy: -199.850050 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -674.755523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.755523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.288701 (E_RNA) where: Base-Base interactions energy: -464.009 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.544 local terms energy: -211.736119 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 1.533 (S_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: 175 Temperature: 1.350000 Total energy: -555.562557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434655 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -148.697 Base-Backbone interact. energy: 0.237 local terms energy: -176.448938 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 12.872 (S_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: 176 Temperature: 0.900000 Total energy: -863.553236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.553236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.961605 (E_RNA) where: Base-Base interactions energy: -614.250 where: short stacking energy: -250.534 Base-Backbone interact. energy: 1.197 local terms energy: -250.908347 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -74.588 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: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -820.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.197725 (E_RNA) where: Base-Base interactions energy: -601.396 where: short stacking energy: -228.983 Base-Backbone interact. energy: -1.118 local terms energy: -218.684579 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -61.420 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -831.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.604144 (E_RNA) where: Base-Base interactions energy: -594.516 where: short stacking energy: -230.491 Base-Backbone interact. energy: -0.539 local terms energy: -239.550018 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -786.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.425034 (E_RNA) where: Base-Base interactions energy: -547.615 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.666 local terms energy: -238.144595 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -745.205947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.205947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.694197 (E_RNA) where: Base-Base interactions energy: -520.905 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.956 local terms energy: -223.833486 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -54.154 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -722.988107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.988107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.691732 (E_RNA) where: Base-Base interactions energy: -513.153 where: short stacking energy: -211.749 Base-Backbone interact. energy: 2.901 local terms energy: -213.440429 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -648.437688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.437688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.183517 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -162.768 Base-Backbone interact. energy: 1.250 local terms energy: -203.153253 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -587.330991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927013 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -176.453 Base-Backbone interact. energy: 0.848 local terms energy: -172.242933 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 15.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -854.308923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.308923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.407965 (E_RNA) where: Base-Base interactions energy: -595.561 where: short stacking energy: -233.536 Base-Backbone interact. energy: -1.006 local terms energy: -257.841348 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -64.362 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: 2 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -839.371409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.371409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.843215 (E_RNA) where: Base-Base interactions energy: -584.566 where: short stacking energy: -233.427 Base-Backbone interact. energy: -1.536 local terms energy: -256.741199 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 3.472 (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: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -803.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.208916 (E_RNA) where: Base-Base interactions energy: -580.721 where: short stacking energy: -226.383 Base-Backbone interact. energy: -0.514 local terms energy: -222.974493 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -58.700 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: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -756.076035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.847558 (E_RNA) where: Base-Base interactions energy: -529.565 where: short stacking energy: -216.830 Base-Backbone interact. energy: -0.982 local terms energy: -226.300524 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -58.383 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -764.097778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.097778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.759910 (E_RNA) where: Base-Base interactions energy: -546.504 where: short stacking energy: -218.530 Base-Backbone interact. energy: -0.566 local terms energy: -217.689751 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -56.293 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -708.594049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.594049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.842278 (E_RNA) where: Base-Base interactions energy: -509.700 where: short stacking energy: -207.487 Base-Backbone interact. energy: -0.363 local terms energy: -199.779379 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -641.599246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.599246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.198223 (E_RNA) where: Base-Base interactions energy: -458.470 where: short stacking energy: -172.152 Base-Backbone interact. energy: 1.343 local terms energy: -185.070537 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -43.557 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -587.490313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.490313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461656 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -183.031 Base-Backbone interact. energy: 5.318 local terms energy: -182.918234 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 18.971 (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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -854.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.351086 (E_RNA) where: Base-Base interactions energy: -598.951 where: short stacking energy: -237.505 Base-Backbone interact. energy: -1.534 local terms energy: -253.866470 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -843.227258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.227258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.601036 (E_RNA) where: Base-Base interactions energy: -607.361 where: short stacking energy: -254.436 Base-Backbone interact. energy: -0.614 local terms energy: -238.625664 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 3.374 (S_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: 178 Temperature: 1.028571 Total energy: -821.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.794463 (E_RNA) where: Base-Base interactions energy: -590.593 where: short stacking energy: -225.033 Base-Backbone interact. energy: -1.641 local terms energy: -229.560284 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -57.705 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: 178 Temperature: 1.092857 Total energy: -756.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.764183 (E_RNA) where: Base-Base interactions energy: -529.713 where: short stacking energy: -221.866 Base-Backbone interact. energy: 0.536 local terms energy: -227.587081 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -763.605045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.605045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.829046 (E_RNA) where: Base-Base interactions energy: -531.975 where: short stacking energy: -218.117 Base-Backbone interact. energy: -0.407 local terms energy: -231.446833 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -54.662 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: 5 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -705.642694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.642694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.453065 (E_RNA) where: Base-Base interactions energy: -503.926 where: short stacking energy: -205.558 Base-Backbone interact. energy: -0.721 local terms energy: -201.805211 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.810 (S_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: 178 Temperature: 1.285714 Total energy: -650.281253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.281253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.149518 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.345 local terms energy: -181.040796 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -42.134 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -560.463201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540197 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -153.683 Base-Backbone interact. energy: -3.886 local terms energy: -177.828777 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 20.077 (S_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: 179 Temperature: 0.900000 Total energy: -859.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.803998 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -252.095 Base-Backbone interact. energy: -0.052 local terms energy: -254.242644 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -71.719 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: 179 Temperature: 0.964286 Total energy: -831.503076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.503076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.303552 (E_RNA) where: Base-Base interactions energy: -602.492 where: short stacking energy: -244.812 Base-Backbone interact. energy: -0.142 local terms energy: -232.669545 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 3.800 (S_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: 179 Temperature: 1.028571 Total energy: -809.694285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.694285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.180455 (E_RNA) where: Base-Base interactions energy: -583.275 where: short stacking energy: -222.291 Base-Backbone interact. energy: -0.060 local terms energy: -226.844855 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -56.452 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -749.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.192779 (E_RNA) where: Base-Base interactions energy: -529.502 where: short stacking energy: -210.028 Base-Backbone interact. energy: -2.358 local terms energy: -218.332708 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -52.283 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: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -737.448718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.448718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.827985 (E_RNA) where: Base-Base interactions energy: -525.284 where: short stacking energy: -204.427 Base-Backbone interact. energy: 0.034 local terms energy: -212.578401 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -706.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631979 (E_RNA) where: Base-Base interactions energy: -514.396 where: short stacking energy: -205.608 Base-Backbone interact. energy: 1.628 local terms energy: -193.863632 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -634.912545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.912545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.372147 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.614 local terms energy: -188.541780 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -550.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080241 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -159.044 Base-Backbone interact. energy: 6.153 local terms energy: -176.927218 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 16.834 (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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -862.889391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.889391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.254806 (E_RNA) where: Base-Base interactions energy: -617.906 where: short stacking energy: -246.631 Base-Backbone interact. energy: -0.321 local terms energy: -249.027473 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 4.365 (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: 4 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -852.688659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.688659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.200749 (E_RNA) where: Base-Base interactions energy: -603.271 where: short stacking energy: -253.106 Base-Backbone interact. energy: 1.096 local terms energy: -251.025531 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -74.819 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: 6 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -799.373955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.373955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.909565 (E_RNA) where: Base-Base interactions energy: -585.398 where: short stacking energy: -233.050 Base-Backbone interact. energy: -1.567 local terms energy: -212.944756 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -60.676 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: 3 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -758.281005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.281005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.865362 (E_RNA) where: Base-Base interactions energy: -537.598 where: short stacking energy: -218.724 Base-Backbone interact. energy: 0.246 local terms energy: -221.512606 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -60.654 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -730.155852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.155852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.794195 (E_RNA) where: Base-Base interactions energy: -513.795 where: short stacking energy: -215.257 Base-Backbone interact. energy: -1.286 local terms energy: -219.712644 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 4.638 (S_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: 180 Temperature: 1.221429 Total energy: -749.911931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.911931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.616525 (E_RNA) where: Base-Base interactions energy: -542.441 where: short stacking energy: -229.723 Base-Backbone interact. energy: -1.003 local terms energy: -207.172389 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -53.681 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -641.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.109194 (E_RNA) where: Base-Base interactions energy: -454.881 where: short stacking energy: -186.321 Base-Backbone interact. energy: 0.493 local terms energy: -187.720484 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -44.399 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -566.645410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366418 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -153.722 Base-Backbone interact. energy: 2.152 local terms energy: -161.045562 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 17.721 (S_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: 181 Temperature: 0.900000 Total energy: -853.454855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.454855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.337992 (E_RNA) where: Base-Base interactions energy: -606.729 where: short stacking energy: -244.359 Base-Backbone interact. energy: -0.433 local terms energy: -250.176077 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: 3.883 (S_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: 181 Temperature: 0.964286 Total energy: -847.730867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.730867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.783232 (E_RNA) where: Base-Base interactions energy: -596.458 where: short stacking energy: -235.426 Base-Backbone interact. energy: -0.229 local terms energy: -251.096719 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -70.688 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: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -822.593380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.776763 (E_RNA) where: Base-Base interactions energy: -596.519 where: short stacking energy: -235.381 Base-Backbone interact. energy: -0.385 local terms energy: -225.873333 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -779.519316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.519316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.865224 (E_RNA) where: Base-Base interactions energy: -561.840 where: short stacking energy: -218.427 Base-Backbone interact. energy: 0.726 local terms energy: -218.751282 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -66.535 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -749.614700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.614700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.317404 (E_RNA) where: Base-Base interactions energy: -531.373 where: short stacking energy: -224.802 Base-Backbone interact. energy: 0.048 local terms energy: -219.992376 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -708.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.862966 (E_RNA) where: Base-Base interactions energy: -494.651 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.278 local terms energy: -213.934511 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -47.233 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -659.635434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.635434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.767714 (E_RNA) where: Base-Base interactions energy: -473.077 where: short stacking energy: -195.548 Base-Backbone interact. energy: -0.618 local terms energy: -188.073302 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.132 (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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -534.302024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316952 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -148.449 Base-Backbone interact. energy: -1.227 local terms energy: -145.827470 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -865.050045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.050045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.246945 (E_RNA) where: Base-Base interactions energy: -606.580 where: short stacking energy: -254.095 Base-Backbone interact. energy: -0.180 local terms energy: -258.487303 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -73.023 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -852.255761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.255761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.036908 (E_RNA) where: Base-Base interactions energy: -605.652 where: short stacking energy: -241.557 Base-Backbone interact. energy: 1.465 local terms energy: -251.850031 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 3.781 (S_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: 182 Temperature: 1.028571 Total energy: -814.115285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.115285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.093935 (E_RNA) where: Base-Base interactions energy: -582.634 where: short stacking energy: -251.540 Base-Backbone interact. energy: -0.893 local terms energy: -231.566709 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 0.979 (S_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: 182 Temperature: 1.092857 Total energy: -812.458720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.458720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.887875 (E_RNA) where: Base-Base interactions energy: -568.026 where: short stacking energy: -231.067 Base-Backbone interact. energy: -0.518 local terms energy: -244.344728 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -66.464 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -720.839677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.839677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.329780 (E_RNA) where: Base-Base interactions energy: -507.449 where: short stacking energy: -202.326 Base-Backbone interact. energy: 0.161 local terms energy: -214.042053 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -54.532 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -706.430801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.430801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870202 (E_RNA) where: Base-Base interactions energy: -517.398 where: short stacking energy: -198.954 Base-Backbone interact. energy: -0.494 local terms energy: -188.978329 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -39.184 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -659.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.061957 (E_RNA) where: Base-Base interactions energy: -465.449 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.025 local terms energy: -195.587177 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -537.172609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567556 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -149.527 Base-Backbone interact. energy: 0.731 local terms energy: -163.192257 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 15.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -857.034823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.034823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.338505 (E_RNA) where: Base-Base interactions energy: -607.902 where: short stacking energy: -245.260 Base-Backbone interact. energy: -1.331 local terms energy: -248.106019 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -865.106235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.106235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.763781 (E_RNA) where: Base-Base interactions energy: -625.941 where: short stacking energy: -252.257 Base-Backbone interact. energy: -2.319 local terms energy: -241.503498 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 4.658 (S_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: 183 Temperature: 1.028571 Total energy: -792.339596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.339596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.778094 (E_RNA) where: Base-Base interactions energy: -558.037 where: short stacking energy: -229.530 Base-Backbone interact. energy: -1.391 local terms energy: -233.350188 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -64.371 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: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -786.078582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.078582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.020470 (E_RNA) where: Base-Base interactions energy: -562.083 where: short stacking energy: -217.822 Base-Backbone interact. energy: 0.049 local terms energy: -224.986511 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -59.959 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -732.859901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.859901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.203905 (E_RNA) where: Base-Base interactions energy: -517.849 where: short stacking energy: -220.132 Base-Backbone interact. energy: -0.873 local terms energy: -214.481557 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -702.135239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.135239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.556062 (E_RNA) where: Base-Base interactions energy: -508.563 where: short stacking energy: -200.932 Base-Backbone interact. energy: -1.213 local terms energy: -192.780532 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -44.819 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -623.821375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.821375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445196 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -169.247 Base-Backbone interact. energy: 1.264 local terms energy: -181.604541 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -40.759 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -562.615934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399403 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -158.227 Base-Backbone interact. energy: -1.394 local terms energy: -160.212178 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 14.783 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -875.761952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.761952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.081036 (E_RNA) where: Base-Base interactions energy: -618.527 where: short stacking energy: -249.986 Base-Backbone interact. energy: -0.400 local terms energy: -261.153406 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -861.415353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.415353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.759054 (E_RNA) where: Base-Base interactions energy: -610.576 where: short stacking energy: -243.568 Base-Backbone interact. energy: -0.846 local terms energy: -250.337875 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -70.059 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: 6 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -797.726893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.726893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.977319 (E_RNA) where: Base-Base interactions energy: -565.887 where: short stacking energy: -222.389 Base-Backbone interact. energy: -0.726 local terms energy: -231.364266 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -772.130193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.130193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.526641 (E_RNA) where: Base-Base interactions energy: -540.435 where: short stacking energy: -209.509 Base-Backbone interact. energy: 2.007 local terms energy: -234.098449 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -712.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.123175 (E_RNA) where: Base-Base interactions energy: -498.840 where: short stacking energy: -206.682 Base-Backbone interact. energy: -2.925 local terms energy: -211.357668 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -56.965 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -693.090003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.090003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.489037 (E_RNA) where: Base-Base interactions energy: -498.922 where: short stacking energy: -198.754 Base-Backbone interact. energy: -1.698 local terms energy: -192.868930 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -619.625168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.625168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.279476 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -179.560 Base-Backbone interact. energy: 1.590 local terms energy: -164.823909 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -36.845 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -567.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315753 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.946 local terms energy: -156.840751 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 11.882 (S_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: 185 Temperature: 0.900000 Total energy: -862.172081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.281669 (E_RNA) where: Base-Base interactions energy: -611.496 where: short stacking energy: -261.720 Base-Backbone interact. energy: -1.509 local terms energy: -253.276327 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 4.110 (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: 4 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -845.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.070175 (E_RNA) where: Base-Base interactions energy: -598.756 where: short stacking energy: -242.215 Base-Backbone interact. energy: -1.188 local terms energy: -246.125983 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -70.373 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -813.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.118213 (E_RNA) where: Base-Base interactions energy: -580.674 where: short stacking energy: -229.235 Base-Backbone interact. energy: -1.217 local terms energy: -232.227090 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -58.977 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -778.686579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.686579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.124797 (E_RNA) where: Base-Base interactions energy: -553.564 where: short stacking energy: -227.660 Base-Backbone interact. energy: -0.751 local terms energy: -224.809666 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -722.139123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.829164 (E_RNA) where: Base-Base interactions energy: -512.012 where: short stacking energy: -207.134 Base-Backbone interact. energy: -1.266 local terms energy: -209.551408 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -48.676 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -733.374933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.374933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.798915 (E_RNA) where: Base-Base interactions energy: -519.595 where: short stacking energy: -204.587 Base-Backbone interact. energy: -1.782 local terms energy: -212.422040 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -658.834467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611873 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -179.035 Base-Backbone interact. energy: -0.516 local terms energy: -191.165254 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -562.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005421 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -159.636 Base-Backbone interact. energy: -1.452 local terms energy: -181.411040 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -874.457386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.604619 (E_RNA) where: Base-Base interactions energy: -614.296 where: short stacking energy: -255.020 Base-Backbone interact. energy: -1.083 local terms energy: -263.225199 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 4.147 (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: 4 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -854.024203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.024203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.474595 (E_RNA) where: Base-Base interactions energy: -609.922 where: short stacking energy: -250.110 Base-Backbone interact. energy: -0.548 local terms energy: -244.004811 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -74.689 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -825.335156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.335156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.769430 (E_RNA) where: Base-Base interactions energy: -598.158 where: short stacking energy: -240.315 Base-Backbone interact. energy: -0.379 local terms energy: -227.232334 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -811.569456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.569456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.065079 (E_RNA) where: Base-Base interactions energy: -567.406 where: short stacking energy: -223.614 Base-Backbone interact. energy: -0.239 local terms energy: -244.420915 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -68.207 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -768.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.389343 (E_RNA) where: Base-Base interactions energy: -544.476 where: short stacking energy: -211.956 Base-Backbone interact. energy: -2.440 local terms energy: -222.473603 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -734.013649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.013649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.536182 (E_RNA) where: Base-Base interactions energy: -521.484 where: short stacking energy: -207.471 Base-Backbone interact. energy: -1.243 local terms energy: -211.809093 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -53.157 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -661.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.000025 (E_RNA) where: Base-Base interactions energy: -464.002 where: short stacking energy: -172.381 Base-Backbone interact. energy: 2.496 local terms energy: -200.493397 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -585.310612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565615 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -168.226 Base-Backbone interact. energy: -1.884 local terms energy: -160.689715 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 12.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -877.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.528531 (E_RNA) where: Base-Base interactions energy: -617.321 where: short stacking energy: -250.954 Base-Backbone interact. energy: -1.550 local terms energy: -263.658379 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 4.593 (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: 4 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -848.704243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.906460 (E_RNA) where: Base-Base interactions energy: -599.865 where: short stacking energy: -255.020 Base-Backbone interact. energy: -1.883 local terms energy: -247.157700 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -784.367261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.367261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.806443 (E_RNA) where: Base-Base interactions energy: -562.712 where: short stacking energy: -227.627 Base-Backbone interact. energy: 3.504 local terms energy: -225.599120 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -57.997 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -808.684419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.684419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.922756 (E_RNA) where: Base-Base interactions energy: -572.162 where: short stacking energy: -228.904 Base-Backbone interact. energy: 0.726 local terms energy: -237.486795 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -64.659 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: 5 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -745.175738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.175738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.742757 (E_RNA) where: Base-Base interactions energy: -518.025 where: short stacking energy: -209.932 Base-Backbone interact. energy: -1.150 local terms energy: -226.567718 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -58.852 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: 8 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -735.352764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.352764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.255150 (E_RNA) where: Base-Base interactions energy: -523.353 where: short stacking energy: -227.198 Base-Backbone interact. energy: -1.455 local terms energy: -211.447154 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -55.749 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -644.770249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.194760 (E_RNA) where: Base-Base interactions energy: -475.617 where: short stacking energy: -177.453 Base-Backbone interact. energy: 0.057 local terms energy: -169.634763 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -37.539 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -570.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103989 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -144.377 Base-Backbone interact. energy: -2.282 local terms energy: -177.605430 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 22.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -866.803721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.067032 (E_RNA) where: Base-Base interactions energy: -605.752 where: short stacking energy: -254.288 Base-Backbone interact. energy: -1.974 local terms energy: -259.340235 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -74.047 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: 2 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -865.005885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.005885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.387608 (E_RNA) where: Base-Base interactions energy: -608.339 where: short stacking energy: -243.523 Base-Backbone interact. energy: -0.240 local terms energy: -260.809130 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: 4.382 (S_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: 188 Temperature: 1.028571 Total energy: -796.645675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.645675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.852463 (E_RNA) where: Base-Base interactions energy: -562.663 where: short stacking energy: -220.224 Base-Backbone interact. energy: 2.472 local terms energy: -236.662039 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -778.379596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.379596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.667526 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -212.028 Base-Backbone interact. energy: -0.324 local terms energy: -211.311360 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -56.087 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: 5 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -761.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.802380 (E_RNA) where: Base-Base interactions energy: -536.694 where: short stacking energy: -218.275 Base-Backbone interact. energy: -1.504 local terms energy: -223.603815 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -56.898 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: 8 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -715.039925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.039925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.701778 (E_RNA) where: Base-Base interactions energy: -496.048 where: short stacking energy: -194.416 Base-Backbone interact. energy: -1.896 local terms energy: -217.757607 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -53.143 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -573.820509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992059 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -160.854 Base-Backbone interact. energy: 0.659 local terms energy: -179.211773 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 15.172 (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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -624.725213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.056196 (E_RNA) where: Base-Base interactions energy: -456.910 where: short stacking energy: -177.566 Base-Backbone interact. energy: 0.965 local terms energy: -170.110625 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.331 (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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -869.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.518711 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -240.034 Base-Backbone interact. energy: -0.871 local terms energy: -266.710605 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -839.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.770672 (E_RNA) where: Base-Base interactions energy: -597.899 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.248 local terms energy: -247.623829 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -813.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.812672 (E_RNA) where: Base-Base interactions energy: -579.213 where: short stacking energy: -240.867 Base-Backbone interact. energy: -0.245 local terms energy: -234.355086 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -65.066 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -810.181943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.181943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.439947 (E_RNA) where: Base-Base interactions energy: -571.434 where: short stacking energy: -220.112 Base-Backbone interact. energy: -0.921 local terms energy: -238.085696 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -59.082 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -759.722732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.722732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.095777 (E_RNA) where: Base-Base interactions energy: -557.339 where: short stacking energy: -224.741 Base-Backbone interact. energy: -0.858 local terms energy: -201.898245 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -700.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.845183 (E_RNA) where: Base-Base interactions energy: -480.920 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.504 local terms energy: -220.420660 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 1.108 (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: 1 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -586.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776270 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.388 local terms energy: -170.602869 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 15.079 (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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -612.615254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.615254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352633 (E_RNA) where: Base-Base interactions energy: -468.812 where: short stacking energy: -172.325 Base-Backbone interact. energy: 1.281 local terms energy: -145.821382 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -869.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.547371 (E_RNA) where: Base-Base interactions energy: -610.051 where: short stacking energy: -249.585 Base-Backbone interact. energy: -0.525 local terms energy: -258.970792 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -76.975 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: 2 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -831.029472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.029472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.164824 (E_RNA) where: Base-Base interactions energy: -590.712 where: short stacking energy: -244.638 Base-Backbone interact. energy: -0.407 local terms energy: -245.046153 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -822.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.795369 (E_RNA) where: Base-Base interactions energy: -585.292 where: short stacking energy: -233.737 Base-Backbone interact. energy: -0.425 local terms energy: -237.078132 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -64.115 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: 3 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -776.582961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.582961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.390112 (E_RNA) where: Base-Base interactions energy: -559.490 where: short stacking energy: -231.035 Base-Backbone interact. energy: 0.495 local terms energy: -218.395051 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -63.206 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -705.365041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.365041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.031373 (E_RNA) where: Base-Base interactions energy: -499.648 where: short stacking energy: -187.581 Base-Backbone interact. energy: -1.539 local terms energy: -204.843599 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -47.094 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: 5 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -747.345712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.345712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.437116 (E_RNA) where: Base-Base interactions energy: -528.029 where: short stacking energy: -208.692 Base-Backbone interact. energy: -1.826 local terms energy: -217.582628 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -54.381 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: 7 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -644.460946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.460946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.962689 (E_RNA) where: Base-Base interactions energy: -464.289 where: short stacking energy: -179.911 Base-Backbone interact. energy: 0.298 local terms energy: -181.971376 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -576.048811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918799 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -176.816 Base-Backbone interact. energy: 4.410 local terms energy: -178.516680 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 14.870 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -860.033197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.033197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.085225 (E_RNA) where: Base-Base interactions energy: -619.544 where: short stacking energy: -254.443 Base-Backbone interact. energy: -1.581 local terms energy: -238.960974 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -837.961554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.961554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.433164 (E_RNA) where: Base-Base interactions energy: -601.141 where: short stacking energy: -249.371 Base-Backbone interact. energy: -1.041 local terms energy: -237.250886 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 1.472 (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: 2 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -834.483807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.483807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.096398 (E_RNA) where: Base-Base interactions energy: -604.281 where: short stacking energy: -235.124 Base-Backbone interact. energy: -3.359 local terms energy: -232.457245 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 5.613 (S_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: 191 Temperature: 1.092857 Total energy: -767.281848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.281848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.709452 (E_RNA) where: Base-Base interactions energy: -534.189 where: short stacking energy: -213.025 Base-Backbone interact. energy: 0.293 local terms energy: -233.813333 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -58.176 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: 8 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -720.568365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.568365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.392654 (E_RNA) where: Base-Base interactions energy: -507.646 where: short stacking energy: -210.211 Base-Backbone interact. energy: -1.666 local terms energy: -212.081239 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -48.028 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -754.962578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.962578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.409877 (E_RNA) where: Base-Base interactions energy: -551.801 where: short stacking energy: -220.364 Base-Backbone interact. energy: -0.438 local terms energy: -203.170568 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -52.768 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -660.390627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.390627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969272 (E_RNA) where: Base-Base interactions energy: -475.058 where: short stacking energy: -186.338 Base-Backbone interact. energy: -0.534 local terms energy: -185.377025 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -576.407171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.407171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994082 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.975 local terms energy: -168.585562 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -865.039722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.039722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.241606 (E_RNA) where: Base-Base interactions energy: -612.234 where: short stacking energy: -242.809 Base-Backbone interact. energy: -0.433 local terms energy: -252.573996 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -844.272793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.272793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.585061 (E_RNA) where: Base-Base interactions energy: -606.544 where: short stacking energy: -257.530 Base-Backbone interact. energy: -0.864 local terms energy: -237.178034 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -824.082955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.082955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.510547 (E_RNA) where: Base-Base interactions energy: -596.120 where: short stacking energy: -248.993 Base-Backbone interact. energy: 0.721 local terms energy: -234.111430 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 5.428 (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: 3 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -790.907419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.907419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.256155 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -231.382 Base-Backbone interact. energy: -0.610 local terms energy: -227.341088 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -60.069 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: 5 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -742.276126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.855331 (E_RNA) where: Base-Base interactions energy: -516.049 where: short stacking energy: -198.565 Base-Backbone interact. energy: -1.121 local terms energy: -225.685119 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -54.637 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -707.830735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.830735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.747061 (E_RNA) where: Base-Base interactions energy: -512.818 where: short stacking energy: -208.202 Base-Backbone interact. energy: -2.428 local terms energy: -193.501759 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -649.984391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.984391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.065668 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -175.677 Base-Backbone interact. energy: -1.899 local terms energy: -179.012221 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.081 (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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -597.004413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415999 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.577 local terms energy: -178.890559 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 12.412 (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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -856.786639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.786639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.977937 (E_RNA) where: Base-Base interactions energy: -607.541 where: short stacking energy: -252.629 Base-Backbone interact. energy: -0.192 local terms energy: -249.245636 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -72.994 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: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -840.682371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.682371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.915826 (E_RNA) where: Base-Base interactions energy: -592.022 where: short stacking energy: -238.437 Base-Backbone interact. energy: -1.648 local terms energy: -247.245868 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -68.306 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: 193 Temperature: 1.028571 Total energy: -839.954850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.954850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.794038 (E_RNA) where: Base-Base interactions energy: -601.834 where: short stacking energy: -232.592 Base-Backbone interact. energy: -0.888 local terms energy: -242.071898 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -778.385596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.385596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.838127 (E_RNA) where: Base-Base interactions energy: -550.358 where: short stacking energy: -227.895 Base-Backbone interact. energy: 0.221 local terms energy: -228.701713 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -62.482 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: 5 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -740.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.992876 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -207.776 Base-Backbone interact. energy: -0.532 local terms energy: -201.165213 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -738.575414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.575414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.994561 (E_RNA) where: Base-Base interactions energy: -516.964 where: short stacking energy: -201.268 Base-Backbone interact. energy: -1.563 local terms energy: -220.467455 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -53.684 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -622.381183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.381183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.300579 (E_RNA) where: Base-Base interactions energy: -472.108 where: short stacking energy: -176.385 Base-Backbone interact. energy: 0.597 local terms energy: -151.789950 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.919 (S_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: 193 Temperature: 1.350000 Total energy: -558.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.638314 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.436 local terms energy: -173.103573 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 16.440 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -851.934370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.934370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.253152 (E_RNA) where: Base-Base interactions energy: -599.406 where: short stacking energy: -247.779 Base-Backbone interact. energy: 0.801 local terms energy: -253.648115 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -830.479985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.104387 (E_RNA) where: Base-Base interactions energy: -587.872 where: short stacking energy: -233.881 Base-Backbone interact. energy: -1.592 local terms energy: -241.639739 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -63.769 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -823.833417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.833417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.213067 (E_RNA) where: Base-Base interactions energy: -575.922 where: short stacking energy: -250.880 Base-Backbone interact. energy: 0.872 local terms energy: -249.163616 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -70.608 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -818.724692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.352237 (E_RNA) where: Base-Base interactions energy: -580.847 where: short stacking energy: -244.755 Base-Backbone interact. energy: 2.510 local terms energy: -245.016048 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 4.628 (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: 5 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -759.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.180786 (E_RNA) where: Base-Base interactions energy: -546.200 where: short stacking energy: -216.087 Base-Backbone interact. energy: -0.190 local terms energy: -214.790816 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 1.376 (S_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: 194 Temperature: 1.221429 Total energy: -706.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.388479 (E_RNA) where: Base-Base interactions energy: -501.751 where: short stacking energy: -200.045 Base-Backbone interact. energy: -1.120 local terms energy: -204.518222 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -53.463 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: 7 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -636.807169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.807169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.819704 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.467 local terms energy: -166.235088 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -578.472437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306220 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -148.195 Base-Backbone interact. energy: -2.150 local terms energy: -180.470152 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 13.834 (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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -850.338604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.338604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.846604 (E_RNA) where: Base-Base interactions energy: -597.637 where: short stacking energy: -243.140 Base-Backbone interact. energy: 1.126 local terms energy: -254.334984 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -72.942 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -828.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.065572 (E_RNA) where: Base-Base interactions energy: -583.502 where: short stacking energy: -249.552 Base-Backbone interact. energy: 0.828 local terms energy: -246.390718 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -812.694011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.095386 (E_RNA) where: Base-Base interactions energy: -578.526 where: short stacking energy: -229.158 Base-Backbone interact. energy: -0.613 local terms energy: -233.955797 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -800.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.396500 (E_RNA) where: Base-Base interactions energy: -569.502 where: short stacking energy: -228.158 Base-Backbone interact. energy: -0.547 local terms energy: -235.347566 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -759.318293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.419029 (E_RNA) where: Base-Base interactions energy: -544.952 where: short stacking energy: -212.428 Base-Backbone interact. energy: -0.322 local terms energy: -215.144631 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -714.010061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.010061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.655549 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -200.643 Base-Backbone interact. energy: -1.201 local terms energy: -205.219550 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -51.414 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -634.151614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.151614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.032996 (E_RNA) where: Base-Base interactions energy: -466.222 where: short stacking energy: -177.100 Base-Backbone interact. energy: 1.966 local terms energy: -173.777394 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 3.881 (S_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: 195 Temperature: 1.350000 Total energy: -593.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292644 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -163.396 Base-Backbone interact. energy: 4.560 local terms energy: -172.628758 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -864.887155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.887155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.217836 (E_RNA) where: Base-Base interactions energy: -617.160 where: short stacking energy: -252.732 Base-Backbone interact. energy: 1.556 local terms energy: -249.613074 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -69.573 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -818.604416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.604416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.914869 (E_RNA) where: Base-Base interactions energy: -586.009 where: short stacking energy: -240.869 Base-Backbone interact. energy: -1.214 local terms energy: -231.692205 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -60.597 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -819.856989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.856989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.751729 (E_RNA) where: Base-Base interactions energy: -587.724 where: short stacking energy: -241.109 Base-Backbone interact. energy: -1.125 local terms energy: -235.902274 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 4.895 (S_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: 196 Temperature: 1.092857 Total energy: -802.842704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.842704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.246386 (E_RNA) where: Base-Base interactions energy: -586.959 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.602 local terms energy: -215.684848 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -63.998 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: 196 Temperature: 1.157143 Total energy: -736.285111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.285111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.727980 (E_RNA) where: Base-Base interactions energy: -517.035 where: short stacking energy: -207.747 Base-Backbone interact. energy: -0.732 local terms energy: -218.960466 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -731.915265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.915265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.173811 (E_RNA) where: Base-Base interactions energy: -522.232 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.667 local terms energy: -209.274802 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -56.356 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: 7 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -631.501498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.501498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.705169 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -168.570 Base-Backbone interact. energy: 1.044 local terms energy: -188.107390 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -582.481347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586916 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -162.007 Base-Backbone interact. energy: -1.581 local terms energy: -176.844293 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 14.106 (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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -875.184050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.184050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.552036 (E_RNA) where: Base-Base interactions energy: -617.057 where: short stacking energy: -248.105 Base-Backbone interact. energy: -1.274 local terms energy: -257.220991 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -831.801372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.801372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.417888 (E_RNA) where: Base-Base interactions energy: -595.558 where: short stacking energy: -233.134 Base-Backbone interact. energy: -1.011 local terms energy: -239.848701 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 4.617 (S_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: 197 Temperature: 1.028571 Total energy: -805.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.517429 (E_RNA) where: Base-Base interactions energy: -561.123 where: short stacking energy: -214.666 Base-Backbone interact. energy: -0.614 local terms energy: -243.780020 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -61.658 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: 6 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -816.707915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.707915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.899414 (E_RNA) where: Base-Base interactions energy: -586.257 where: short stacking energy: -231.547 Base-Backbone interact. energy: -0.808 local terms energy: -229.834569 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -708.842590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.842590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.590103 (E_RNA) where: Base-Base interactions energy: -506.831 where: short stacking energy: -209.434 Base-Backbone interact. energy: -0.452 local terms energy: -202.306879 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -51.310 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -654.657326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.657326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.975442 (E_RNA) where: Base-Base interactions energy: -477.083 where: short stacking energy: -191.489 Base-Backbone interact. energy: 0.430 local terms energy: -181.322819 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -717.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.307381 (E_RNA) where: Base-Base interactions energy: -506.258 where: short stacking energy: -204.400 Base-Backbone interact. energy: -1.153 local terms energy: -210.896220 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -59.260 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -565.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441034 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.633 local terms energy: -157.968098 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 12.455 (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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -860.592663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.592663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.646453 (E_RNA) where: Base-Base interactions energy: -609.795 where: short stacking energy: -236.981 Base-Backbone interact. energy: -1.399 local terms energy: -249.452411 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -66.097 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: 2 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -858.081896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.081896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.466644 (E_RNA) where: Base-Base interactions energy: -606.255 where: short stacking energy: -241.433 Base-Backbone interact. energy: -1.379 local terms energy: -254.832174 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -818.878792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.878792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.962871 (E_RNA) where: Base-Base interactions energy: -595.119 where: short stacking energy: -239.955 Base-Backbone interact. energy: -0.983 local terms energy: -222.860720 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -755.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.181228 (E_RNA) where: Base-Base interactions energy: -545.939 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.199 local terms energy: -210.043243 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -58.075 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: 8 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -732.014375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.014375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.483935 (E_RNA) where: Base-Base interactions energy: -535.844 where: short stacking energy: -215.081 Base-Backbone interact. energy: -0.800 local terms energy: -195.840279 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -53.620 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -661.637233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.637233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.494428 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.288 local terms energy: -188.965872 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 3.857 (S_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: 198 Temperature: 1.285714 Total energy: -665.679221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.679221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.551449 (E_RNA) where: Base-Base interactions energy: -462.471 where: short stacking energy: -171.140 Base-Backbone interact. energy: 0.561 local terms energy: -204.641378 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -47.419 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -589.911869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468008 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -168.708 Base-Backbone interact. energy: 2.638 local terms energy: -168.191722 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 14.556 (S_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: 199 Temperature: 0.900000 Total energy: -865.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.058781 (E_RNA) where: Base-Base interactions energy: -617.709 where: short stacking energy: -254.956 Base-Backbone interact. energy: -2.757 local terms energy: -245.592774 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -73.810 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: 2 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -869.378816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.378816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.502819 (E_RNA) where: Base-Base interactions energy: -618.352 where: short stacking energy: -252.122 Base-Backbone interact. energy: -1.243 local terms energy: -255.907988 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -819.500724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.500724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.855440 (E_RNA) where: Base-Base interactions energy: -597.255 where: short stacking energy: -239.968 Base-Backbone interact. energy: -0.491 local terms energy: -222.108769 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -55.856 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: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -780.474831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.954190 (E_RNA) where: Base-Base interactions energy: -558.535 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.582 local terms energy: -221.837640 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -62.224 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -731.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.758034 (E_RNA) where: Base-Base interactions energy: -509.931 where: short stacking energy: -196.400 Base-Backbone interact. energy: -1.407 local terms energy: -221.420183 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -52.747 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: 5 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -723.197745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.197745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.129168 (E_RNA) where: Base-Base interactions energy: -509.724 where: short stacking energy: -197.793 Base-Backbone interact. energy: -1.651 local terms energy: -212.753558 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -44.572 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -633.677244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.677244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.834203 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -171.954 Base-Backbone interact. energy: 1.747 local terms energy: -176.791288 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -592.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595882 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.172 local terms energy: -157.039736 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -873.706913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.706913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.089856 (E_RNA) where: Base-Base interactions energy: -629.242 where: short stacking energy: -263.061 Base-Backbone interact. energy: -2.859 local terms energy: -246.989337 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 5.383 (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: 4 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -859.535278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.535278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.744468 (E_RNA) where: Base-Base interactions energy: -609.603 where: short stacking energy: -256.277 Base-Backbone interact. energy: -0.548 local terms energy: -249.593379 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -74.665 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: 6 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -821.455044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.455044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.758695 (E_RNA) where: Base-Base interactions energy: -585.539 where: short stacking energy: -237.782 Base-Backbone interact. energy: -0.965 local terms energy: -235.255102 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -769.762431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.762431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.646442 (E_RNA) where: Base-Base interactions energy: -539.453 where: short stacking energy: -224.440 Base-Backbone interact. energy: -1.455 local terms energy: -229.738047 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -60.772 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: 8 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -739.144149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.144149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.418539 (E_RNA) where: Base-Base interactions energy: -519.401 where: short stacking energy: -217.479 Base-Backbone interact. energy: -0.311 local terms energy: -219.707139 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -59.860 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: 5 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -731.734226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.734226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.056085 (E_RNA) where: Base-Base interactions energy: -528.192 where: short stacking energy: -196.426 Base-Backbone interact. energy: -1.292 local terms energy: -202.571647 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -638.275467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.275467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.582677 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -175.334 Base-Backbone interact. energy: -1.890 local terms energy: -185.640752 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -575.552938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159812 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -154.260 Base-Backbone interact. energy: -1.139 local terms energy: -166.492477 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 13.607 (S_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: 201 Temperature: 0.900000 Total energy: -878.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.325206 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -253.451 Base-Backbone interact. energy: -0.782 local terms energy: -262.126934 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 4.462 (S_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: 201 Temperature: 0.964286 Total energy: -851.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.590954 (E_RNA) where: Base-Base interactions energy: -604.840 where: short stacking energy: -242.162 Base-Backbone interact. energy: -2.483 local terms energy: -244.267742 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -807.676699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.676699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.112113 (E_RNA) where: Base-Base interactions energy: -584.278 where: short stacking energy: -227.630 Base-Backbone interact. energy: -0.292 local terms energy: -223.541609 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -749.311507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.838506 (E_RNA) where: Base-Base interactions energy: -539.699 where: short stacking energy: -235.143 Base-Backbone interact. energy: 3.216 local terms energy: -213.356046 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -59.826 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -738.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.057583 (E_RNA) where: Base-Base interactions energy: -524.065 where: short stacking energy: -215.735 Base-Backbone interact. energy: -1.284 local terms energy: -213.708428 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -61.651 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -713.873715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.873715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.614154 (E_RNA) where: Base-Base interactions energy: -511.192 where: short stacking energy: -196.832 Base-Backbone interact. energy: -1.008 local terms energy: -202.414116 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.450 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: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -623.497021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.497021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.064303 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -165.915 Base-Backbone interact. energy: 1.383 local terms energy: -186.320999 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 1.567 (S_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: 1.350000 Total energy: -601.993188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558483 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -164.582 Base-Backbone interact. energy: 3.347 local terms energy: -172.902903 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -876.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.785898 (E_RNA) where: Base-Base interactions energy: -632.334 where: short stacking energy: -257.073 Base-Backbone interact. energy: -0.891 local terms energy: -248.560907 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 4.917 (S_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: 202 Temperature: 0.964286 Total energy: -860.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.818579 (E_RNA) where: Base-Base interactions energy: -614.998 where: short stacking energy: -248.866 Base-Backbone interact. energy: -1.278 local terms energy: -244.542064 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -771.546150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.546150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.078596 (E_RNA) where: Base-Base interactions energy: -545.319 where: short stacking energy: -213.214 Base-Backbone interact. energy: -0.386 local terms energy: -226.373890 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -805.710895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.710895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.819302 (E_RNA) where: Base-Base interactions energy: -585.786 where: short stacking energy: -229.653 Base-Backbone interact. energy: -0.375 local terms energy: -219.658428 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -61.324 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: 5 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -741.750939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.750939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.490470 (E_RNA) where: Base-Base interactions energy: -525.637 where: short stacking energy: -213.667 Base-Backbone interact. energy: 0.145 local terms energy: -216.998885 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -54.411 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -703.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.833072 (E_RNA) where: Base-Base interactions energy: -514.198 where: short stacking energy: -196.672 Base-Backbone interact. energy: -1.112 local terms energy: -189.523301 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -48.373 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -643.592591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.592591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.993794 (E_RNA) where: Base-Base interactions energy: -466.195 where: short stacking energy: -181.196 Base-Backbone interact. energy: -0.514 local terms energy: -178.283956 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -622.117394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.117394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.712967 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -176.174 Base-Backbone interact. energy: 1.479 local terms energy: -165.908568 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -895.715304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.715304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.289193 (E_RNA) where: Base-Base interactions energy: -620.428 where: short stacking energy: -258.120 Base-Backbone interact. energy: -1.523 local terms energy: -278.337488 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: 4.574 (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: 4 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -846.509474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.509474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.698034 (E_RNA) where: Base-Base interactions energy: -583.738 where: short stacking energy: -241.131 Base-Backbone interact. energy: -1.445 local terms energy: -261.515174 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -790.214886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.214886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.478378 (E_RNA) where: Base-Base interactions energy: -561.973 where: short stacking energy: -226.365 Base-Backbone interact. energy: -0.781 local terms energy: -227.724443 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -61.088 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: 6 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -800.315617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.315617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.467920 (E_RNA) where: Base-Base interactions energy: -583.122 where: short stacking energy: -233.602 Base-Backbone interact. energy: -0.391 local terms energy: -216.954847 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -62.015 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: 5 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -741.477776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.665815 (E_RNA) where: Base-Base interactions energy: -544.874 where: short stacking energy: -204.893 Base-Backbone interact. energy: -1.967 local terms energy: -194.824977 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -654.615211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.615211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.898062 (E_RNA) where: Base-Base interactions energy: -470.160 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.613 local terms energy: -186.125271 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 2.283 (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: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -667.222677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.808959 (E_RNA) where: Base-Base interactions energy: -484.749 where: short stacking energy: -181.892 Base-Backbone interact. energy: -0.664 local terms energy: -182.395280 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -42.000 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -608.512838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282719 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -170.702 Base-Backbone interact. energy: 2.493 local terms energy: -164.463777 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 2.770 (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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -885.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.286506 (E_RNA) where: Base-Base interactions energy: -626.578 where: short stacking energy: -248.015 Base-Backbone interact. energy: -1.725 local terms energy: -261.983160 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 4.616 (S_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: 204 Temperature: 0.964286 Total energy: -831.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.227586 (E_RNA) where: Base-Base interactions energy: -596.224 where: short stacking energy: -241.978 Base-Backbone interact. energy: 0.606 local terms energy: -236.608976 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -829.101195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.101195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.792691 (E_RNA) where: Base-Base interactions energy: -608.572 where: short stacking energy: -250.164 Base-Backbone interact. energy: 1.913 local terms energy: -223.134499 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -52.210 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -764.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.573409 (E_RNA) where: Base-Base interactions energy: -542.193 where: short stacking energy: -217.251 Base-Backbone interact. energy: -0.183 local terms energy: -222.197957 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -760.263276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.263276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.028343 (E_RNA) where: Base-Base interactions energy: -540.242 where: short stacking energy: -223.026 Base-Backbone interact. energy: -0.172 local terms energy: -220.613658 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -65.374 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: 204 Temperature: 1.221429 Total energy: -657.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692444 (E_RNA) where: Base-Base interactions energy: -468.319 where: short stacking energy: -179.012 Base-Backbone interact. energy: 1.141 local terms energy: -192.514239 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -663.662477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.662477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.235668 (E_RNA) where: Base-Base interactions energy: -479.368 where: short stacking energy: -183.856 Base-Backbone interact. energy: 2.839 local terms energy: -188.707037 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.378 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -577.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802574 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.158 local terms energy: -168.419974 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 4.633 (S_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: 205 Temperature: 0.900000 Total energy: -899.866187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.866187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.239327 (E_RNA) where: Base-Base interactions energy: -642.858 where: short stacking energy: -268.636 Base-Backbone interact. energy: -0.638 local terms energy: -260.742667 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -832.531277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.736813 (E_RNA) where: Base-Base interactions energy: -586.013 where: short stacking energy: -232.325 Base-Backbone interact. energy: 0.684 local terms energy: -247.407485 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -813.065070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.065070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.302208 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -228.160 Base-Backbone interact. energy: 0.569 local terms energy: -221.278120 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -55.032 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: 205 Temperature: 1.092857 Total energy: -760.905104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.905104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.667092 (E_RNA) where: Base-Base interactions energy: -544.598 where: short stacking energy: -221.371 Base-Backbone interact. energy: -0.099 local terms energy: -216.970074 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -56.477 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: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -737.606034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.606034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.008421 (E_RNA) where: Base-Base interactions energy: -506.056 where: short stacking energy: -198.739 Base-Backbone interact. energy: -0.519 local terms energy: -231.433300 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -61.882 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: 8 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -724.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.867484 (E_RNA) where: Base-Base interactions energy: -512.987 where: short stacking energy: -203.119 Base-Backbone interact. energy: 0.274 local terms energy: -212.155043 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -54.999 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: 7 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -648.155593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.872151 (E_RNA) where: Base-Base interactions energy: -487.964 where: short stacking energy: -191.674 Base-Backbone interact. energy: 3.572 local terms energy: -165.480195 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 1.717 (S_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: 1.350000 Total energy: -606.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.399050 (E_RNA) where: Base-Base interactions energy: -456.443 where: short stacking energy: -180.322 Base-Backbone interact. energy: 6.230 local terms energy: -158.185775 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -44.288 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -902.417288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.417288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.372572 (E_RNA) where: Base-Base interactions energy: -650.375 where: short stacking energy: -268.218 Base-Backbone interact. energy: -1.812 local terms energy: -255.185033 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 4.955 (S_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: 206 Temperature: 0.964286 Total energy: -835.453313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.453313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.708862 (E_RNA) where: Base-Base interactions energy: -590.771 where: short stacking energy: -224.772 Base-Backbone interact. energy: -0.140 local terms energy: -244.798113 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -67.386 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: 6 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -803.553010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.553010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.237723 (E_RNA) where: Base-Base interactions energy: -574.973 where: short stacking energy: -240.470 Base-Backbone interact. energy: -2.791 local terms energy: -226.473707 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -59.128 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -738.746581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.746581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.229409 (E_RNA) where: Base-Base interactions energy: -532.488 where: short stacking energy: -215.008 Base-Backbone interact. energy: 1.833 local terms energy: -208.574406 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -56.507 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: 8 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -712.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.773747 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.470 local terms energy: -197.517266 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -711.585631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.585631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.115639 (E_RNA) where: Base-Base interactions energy: -519.101 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.454 local terms energy: -192.560226 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -49.270 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -641.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.302836 (E_RNA) where: Base-Base interactions energy: -456.411 where: short stacking energy: -170.610 Base-Backbone interact. energy: 1.667 local terms energy: -187.558317 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -619.489646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.489646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.439352 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -172.846 Base-Backbone interact. energy: 4.314 local terms energy: -165.268070 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 1.950 (S_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: 207 Temperature: 0.900000 Total energy: -889.865012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.865012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.343290 (E_RNA) where: Base-Base interactions energy: -635.538 where: short stacking energy: -245.695 Base-Backbone interact. energy: -1.870 local terms energy: -256.935554 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 4.478 (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: 4 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -848.776025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.776025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.954299 (E_RNA) where: Base-Base interactions energy: -596.996 where: short stacking energy: -232.416 Base-Backbone interact. energy: -1.134 local terms energy: -250.823908 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -62.112 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: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -809.198317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.198317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.606725 (E_RNA) where: Base-Base interactions energy: -577.813 where: short stacking energy: -233.198 Base-Backbone interact. energy: -1.139 local terms energy: -230.654996 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -58.432 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -748.466124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.967700 (E_RNA) where: Base-Base interactions energy: -528.387 where: short stacking energy: -209.303 Base-Backbone interact. energy: 0.921 local terms energy: -221.502205 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -53.353 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: 8 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -737.285114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.285114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.968506 (E_RNA) where: Base-Base interactions energy: -513.835 where: short stacking energy: -201.631 Base-Backbone interact. energy: 6.884 local terms energy: -231.017588 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -57.868 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: 3 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -724.152686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.152686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.727480 (E_RNA) where: Base-Base interactions energy: -528.862 where: short stacking energy: -200.205 Base-Backbone interact. energy: -0.850 local terms energy: -195.015426 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -52.823 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: 7 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -626.715511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.715511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.847055 (E_RNA) where: Base-Base interactions energy: -462.056 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.535 local terms energy: -172.256364 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 8.132 (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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -630.590754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.590754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.729887 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -179.060 Base-Backbone interact. energy: -1.046 local terms energy: -187.046963 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 2.139 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -909.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.865849 (E_RNA) where: Base-Base interactions energy: -636.820 where: short stacking energy: -268.402 Base-Backbone interact. energy: -0.670 local terms energy: -277.376257 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 4.974 (S_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: 208 Temperature: 0.964286 Total energy: -844.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.880351 (E_RNA) where: Base-Base interactions energy: -605.763 where: short stacking energy: -237.487 Base-Backbone interact. energy: -0.860 local terms energy: -238.257827 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -785.372344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.372344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.759796 (E_RNA) where: Base-Base interactions energy: -549.440 where: short stacking energy: -209.215 Base-Backbone interact. energy: -1.119 local terms energy: -235.200592 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -55.853 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -793.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.391678 (E_RNA) where: Base-Base interactions energy: -570.710 where: short stacking energy: -225.885 Base-Backbone interact. energy: 0.638 local terms energy: -224.320228 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -60.179 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: 8 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -724.171538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.935569 (E_RNA) where: Base-Base interactions energy: -501.199 where: short stacking energy: -193.980 Base-Backbone interact. energy: -1.373 local terms energy: -222.363735 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -723.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.420598 (E_RNA) where: Base-Base interactions energy: -536.261 where: short stacking energy: -210.541 Base-Backbone interact. energy: 0.806 local terms energy: -188.965122 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -56.428 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: 1 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -652.368298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.368298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.907716 (E_RNA) where: Base-Base interactions energy: -479.596 where: short stacking energy: -189.220 Base-Backbone interact. energy: -1.070 local terms energy: -173.241498 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -616.212616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.529917 (E_RNA) where: Base-Base interactions energy: -461.072 where: short stacking energy: -173.654 Base-Backbone interact. energy: 0.796 local terms energy: -158.254224 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -886.235128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.235128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.125106 (E_RNA) where: Base-Base interactions energy: -626.770 where: short stacking energy: -253.724 Base-Backbone interact. energy: -0.446 local terms energy: -262.909090 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 3.890 (S_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: 0.964286 Total energy: -842.661183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.661183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.237204 (E_RNA) where: Base-Base interactions energy: -610.888 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.681 local terms energy: -231.668072 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -786.605105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.605105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.111743 (E_RNA) where: Base-Base interactions energy: -555.613 where: short stacking energy: -226.744 Base-Backbone interact. energy: -2.695 local terms energy: -228.803226 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -56.790 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: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -820.312853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.312853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.725230 (E_RNA) where: Base-Base interactions energy: -592.372 where: short stacking energy: -229.207 Base-Backbone interact. energy: -2.278 local terms energy: -226.075028 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -62.333 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: 8 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -735.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.442563 (E_RNA) where: Base-Base interactions energy: -517.080 where: short stacking energy: -204.135 Base-Backbone interact. energy: 2.784 local terms energy: -222.146413 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -52.253 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -711.283985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.283985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.950223 (E_RNA) where: Base-Base interactions energy: -513.696 where: short stacking energy: -200.847 Base-Backbone interact. energy: 0.043 local terms energy: -198.296590 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -50.459 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -654.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.830462 (E_RNA) where: Base-Base interactions energy: -470.129 where: short stacking energy: -188.793 Base-Backbone interact. energy: -0.939 local terms energy: -184.762002 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -598.070688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.070688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191295 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.301 local terms energy: -170.523605 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.121 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -896.068286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.068286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.964163 (E_RNA) where: Base-Base interactions energy: -628.749 where: short stacking energy: -254.750 Base-Backbone interact. energy: -1.561 local terms energy: -269.654408 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: 3.896 (S_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: 0.964286 Total energy: -840.822101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.822101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.340598 (E_RNA) where: Base-Base interactions energy: -597.980 where: short stacking energy: -245.152 Base-Backbone interact. energy: -1.258 local terms energy: -242.102640 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -73.105 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: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -825.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.067205 (E_RNA) where: Base-Base interactions energy: -594.794 where: short stacking energy: -236.939 Base-Backbone interact. energy: -1.760 local terms energy: -229.513289 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -733.666949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.351581 (E_RNA) where: Base-Base interactions energy: -524.463 where: short stacking energy: -200.128 Base-Backbone interact. energy: -1.571 local terms energy: -208.317400 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -46.998 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -725.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.591919 (E_RNA) where: Base-Base interactions energy: -518.141 where: short stacking energy: -207.274 Base-Backbone interact. energy: -0.997 local terms energy: -206.453303 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -696.785888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.785888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.749493 (E_RNA) where: Base-Base interactions energy: -490.429 where: short stacking energy: -194.348 Base-Backbone interact. energy: 0.901 local terms energy: -208.222318 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -45.980 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: 1 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -618.670245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.670245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.072843 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -166.863 Base-Backbone interact. energy: 5.154 local terms energy: -183.171918 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -621.766420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.766420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349369 (E_RNA) where: Base-Base interactions energy: -472.358 where: short stacking energy: -175.619 Base-Backbone interact. energy: 1.884 local terms energy: -152.875480 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -877.898887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.898887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.567533 (E_RNA) where: Base-Base interactions energy: -611.863 where: short stacking energy: -251.229 Base-Backbone interact. energy: -2.017 local terms energy: -267.686591 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 3.669 (S_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: 211 Temperature: 0.964286 Total energy: -844.167703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.167703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.546095 (E_RNA) where: Base-Base interactions energy: -588.849 where: short stacking energy: -235.499 Base-Backbone interact. energy: -3.616 local terms energy: -252.081371 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -853.875287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.875287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.191807 (E_RNA) where: Base-Base interactions energy: -609.662 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.330 local terms energy: -243.199272 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -66.934 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -757.664510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.664510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.294253 (E_RNA) where: Base-Base interactions energy: -543.373 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.072 local terms energy: -213.849646 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -732.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.560212 (E_RNA) where: Base-Base interactions energy: -522.051 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.335 local terms energy: -211.174189 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -737.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.268993 (E_RNA) where: Base-Base interactions energy: -518.522 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.890 local terms energy: -218.857308 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -665.472904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.472904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.873405 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -180.947 Base-Backbone interact. energy: 1.111 local terms energy: -188.640081 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -613.724947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.724947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.577610 (E_RNA) where: Base-Base interactions energy: -453.399 where: short stacking energy: -175.871 Base-Backbone interact. energy: 5.468 local terms energy: -167.646658 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.853 (S_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: 212 Temperature: 0.900000 Total energy: -874.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.527214 (E_RNA) where: Base-Base interactions energy: -623.892 where: short stacking energy: -258.286 Base-Backbone interact. energy: -0.658 local terms energy: -249.977263 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -73.529 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -863.687386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.687386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.864465 (E_RNA) where: Base-Base interactions energy: -612.851 where: short stacking energy: -241.533 Base-Backbone interact. energy: -1.544 local terms energy: -252.469950 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -829.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.052617 (E_RNA) where: Base-Base interactions energy: -595.189 where: short stacking energy: -241.957 Base-Backbone interact. energy: -1.111 local terms energy: -233.752435 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -64.480 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: 5 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -764.326716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.326716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.773889 (E_RNA) where: Base-Base interactions energy: -534.762 where: short stacking energy: -218.579 Base-Backbone interact. energy: -2.013 local terms energy: -227.999559 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -752.952578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.618972 (E_RNA) where: Base-Base interactions energy: -531.349 where: short stacking energy: -220.656 Base-Backbone interact. energy: -2.043 local terms energy: -220.227282 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -54.022 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: 8 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -717.501062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675924 (E_RNA) where: Base-Base interactions energy: -514.735 where: short stacking energy: -211.426 Base-Backbone interact. energy: -0.330 local terms energy: -203.610895 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 1.175 (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: 212 Temperature: 1.285714 Total energy: -681.851080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.851080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.629055 (E_RNA) where: Base-Base interactions energy: -479.864 where: short stacking energy: -184.836 Base-Backbone interact. energy: -1.039 local terms energy: -201.726384 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -631.240268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.240268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.878459 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -171.717 Base-Backbone interact. energy: -1.042 local terms energy: -210.835423 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 2.638 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -872.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.444325 (E_RNA) where: Base-Base interactions energy: -620.121 where: short stacking energy: -248.959 Base-Backbone interact. energy: -1.012 local terms energy: -251.312081 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -70.949 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: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -856.068823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.068823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.170108 (E_RNA) where: Base-Base interactions energy: -609.810 where: short stacking energy: -244.179 Base-Backbone interact. energy: -2.286 local terms energy: -248.074236 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -820.173414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.173414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.914861 (E_RNA) where: Base-Base interactions energy: -591.816 where: short stacking energy: -238.206 Base-Backbone interact. energy: 0.240 local terms energy: -229.338403 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -61.335 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -749.172416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.172416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.494825 (E_RNA) where: Base-Base interactions energy: -528.478 where: short stacking energy: -214.696 Base-Backbone interact. energy: -1.019 local terms energy: -219.998126 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -719.952781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.952781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.267832 (E_RNA) where: Base-Base interactions energy: -509.268 where: short stacking energy: -197.054 Base-Backbone interact. energy: 0.760 local terms energy: -211.759215 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -728.322612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.322612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.017847 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -205.350 Base-Backbone interact. energy: -0.706 local terms energy: -203.182243 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -691.324629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.324629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066470 (E_RNA) where: Base-Base interactions energy: -496.526 where: short stacking energy: -204.287 Base-Backbone interact. energy: -1.836 local terms energy: -194.704193 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 1.742 (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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -616.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.884034 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -158.772 Base-Backbone interact. energy: -1.330 local terms energy: -184.036611 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 1.772 (S_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: 214 Temperature: 0.900000 Total energy: -867.505906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.505906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.115217 (E_RNA) where: Base-Base interactions energy: -619.666 where: short stacking energy: -251.546 Base-Backbone interact. energy: -0.583 local terms energy: -247.866033 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -71.492 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: 2 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -850.811763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.811763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.407609 (E_RNA) where: Base-Base interactions energy: -610.062 where: short stacking energy: -252.247 Base-Backbone interact. energy: -1.512 local terms energy: -242.833864 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: 3.596 (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: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -815.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.358434 (E_RNA) where: Base-Base interactions energy: -585.509 where: short stacking energy: -217.076 Base-Backbone interact. energy: -1.156 local terms energy: -228.693358 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -57.969 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -743.047765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.047765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.813751 (E_RNA) where: Base-Base interactions energy: -521.137 where: short stacking energy: -212.329 Base-Backbone interact. energy: 0.797 local terms energy: -223.473740 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -51.359 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -714.000113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.000113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.689091 (E_RNA) where: Base-Base interactions energy: -493.798 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.996 local terms energy: -219.894419 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -697.686276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.834957 (E_RNA) where: Base-Base interactions energy: -493.353 where: short stacking energy: -197.616 Base-Backbone interact. energy: -0.195 local terms energy: -205.287087 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -673.564129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.564129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.335320 (E_RNA) where: Base-Base interactions energy: -468.106 where: short stacking energy: -178.194 Base-Backbone interact. energy: -1.127 local terms energy: -205.102594 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -46.189 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -618.837093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.825387 (E_RNA) where: Base-Base interactions energy: -458.758 where: short stacking energy: -188.913 Base-Backbone interact. energy: 4.232 local terms energy: -169.299526 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 4.988 (S_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: 215 Temperature: 0.900000 Total energy: -866.963003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.963003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.423364 (E_RNA) where: Base-Base interactions energy: -596.905 where: short stacking energy: -245.839 Base-Backbone interact. energy: -0.631 local terms energy: -269.887795 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -78.797 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -859.035727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.035727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.114853 (E_RNA) where: Base-Base interactions energy: -609.000 where: short stacking energy: -236.885 Base-Backbone interact. energy: -0.824 local terms energy: -252.291651 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -817.480200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.480200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.034839 (E_RNA) where: Base-Base interactions energy: -583.512 where: short stacking energy: -235.672 Base-Backbone interact. energy: -0.359 local terms energy: -234.163288 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -65.236 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -745.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.970160 (E_RNA) where: Base-Base interactions energy: -519.832 where: short stacking energy: -207.087 Base-Backbone interact. energy: -0.228 local terms energy: -225.909612 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -51.284 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -722.704235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.704235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.872450 (E_RNA) where: Base-Base interactions energy: -514.113 where: short stacking energy: -211.151 Base-Backbone interact. energy: -1.009 local terms energy: -208.750702 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -738.168062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.168062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.422231 (E_RNA) where: Base-Base interactions energy: -514.350 where: short stacking energy: -207.283 Base-Backbone interact. energy: -0.738 local terms energy: -223.333891 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -55.876 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: 1 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -649.987304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.987304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.934879 (E_RNA) where: Base-Base interactions energy: -476.404 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.574 local terms energy: -174.956812 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 1.948 (S_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: 215 Temperature: 1.350000 Total energy: -648.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396911 (E_RNA) where: Base-Base interactions energy: -480.298 where: short stacking energy: -174.307 Base-Backbone interact. energy: 0.251 local terms energy: -168.349824 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -37.796 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -877.863929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.863929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.359513 (E_RNA) where: Base-Base interactions energy: -631.677 where: short stacking energy: -246.902 Base-Backbone interact. energy: -1.354 local terms energy: -248.328568 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 3.496 (S_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: 216 Temperature: 0.964286 Total energy: -855.538408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.538408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.882997 (E_RNA) where: Base-Base interactions energy: -609.187 where: short stacking energy: -247.034 Base-Backbone interact. energy: -0.964 local terms energy: -245.731734 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -74.845 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -804.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.500163 (E_RNA) where: Base-Base interactions energy: -584.583 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.562 local terms energy: -220.355688 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -60.913 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -756.485666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.485666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.097030 (E_RNA) where: Base-Base interactions energy: -541.891 where: short stacking energy: -211.956 Base-Backbone interact. energy: -0.097 local terms energy: -215.109175 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -50.257 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -735.598708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.598708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.325461 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -202.952 Base-Backbone interact. energy: -0.514 local terms energy: -225.583194 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -742.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.519302 (E_RNA) where: Base-Base interactions energy: -519.676 where: short stacking energy: -213.801 Base-Backbone interact. energy: 0.243 local terms energy: -223.085845 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -55.537 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -687.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.648015 (E_RNA) where: Base-Base interactions energy: -485.192 where: short stacking energy: -195.119 Base-Backbone interact. energy: -2.063 local terms energy: -201.392629 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -627.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642330 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -167.125 Base-Backbone interact. energy: -1.208 local terms energy: -173.618405 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -892.479213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.479213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.757351 (E_RNA) where: Base-Base interactions energy: -628.941 where: short stacking energy: -245.679 Base-Backbone interact. energy: -0.003 local terms energy: -266.813431 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -842.679534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.679534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.802878 (E_RNA) where: Base-Base interactions energy: -599.148 where: short stacking energy: -252.530 Base-Backbone interact. energy: -0.512 local terms energy: -243.142470 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -823.655099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.655099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.843136 (E_RNA) where: Base-Base interactions energy: -577.938 where: short stacking energy: -230.866 Base-Backbone interact. energy: -0.629 local terms energy: -245.275941 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -66.227 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: 3 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -778.414550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.414550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.999951 (E_RNA) where: Base-Base interactions energy: -551.777 where: short stacking energy: -232.800 Base-Backbone interact. energy: 0.423 local terms energy: -227.645494 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -60.629 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -729.174091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.174091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.692242 (E_RNA) where: Base-Base interactions energy: -520.271 where: short stacking energy: -212.970 Base-Backbone interact. energy: 0.053 local terms energy: -209.473663 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -57.104 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -711.239197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.239197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.560440 (E_RNA) where: Base-Base interactions energy: -517.580 where: short stacking energy: -196.476 Base-Backbone interact. energy: -1.972 local terms energy: -192.008593 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -656.748564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.748564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707091 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -192.822 Base-Backbone interact. energy: -1.906 local terms energy: -181.496676 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.959 (S_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: 217 Temperature: 1.350000 Total energy: -646.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.506212 (E_RNA) where: Base-Base interactions energy: -468.938 where: short stacking energy: -173.449 Base-Backbone interact. energy: 0.909 local terms energy: -179.477011 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -38.246 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -884.702790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.702790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.199916 (E_RNA) where: Base-Base interactions energy: -622.170 where: short stacking energy: -250.277 Base-Backbone interact. energy: -2.302 local terms energy: -263.727467 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -865.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.632982 (E_RNA) where: Base-Base interactions energy: -622.829 where: short stacking energy: -249.344 Base-Backbone interact. energy: -0.468 local terms energy: -242.335959 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -66.821 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -783.046625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.046625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.317315 (E_RNA) where: Base-Base interactions energy: -544.358 where: short stacking energy: -242.506 Base-Backbone interact. energy: -1.801 local terms energy: -238.158350 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -821.194305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.194305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.587902 (E_RNA) where: Base-Base interactions energy: -585.143 where: short stacking energy: -238.260 Base-Backbone interact. energy: -1.365 local terms energy: -235.079754 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -722.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.471409 (E_RNA) where: Base-Base interactions energy: -515.637 where: short stacking energy: -205.466 Base-Backbone interact. energy: -2.544 local terms energy: -205.290721 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -731.813426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.813426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.569657 (E_RNA) where: Base-Base interactions energy: -533.822 where: short stacking energy: -212.686 Base-Backbone interact. energy: -0.513 local terms energy: -198.234767 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -57.390 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -645.964106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.964106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.935604 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -180.097 Base-Backbone interact. energy: -1.023 local terms energy: -194.412453 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 1.971 (S_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: 1.350000 Total energy: -631.349161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.349161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.959428 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -188.801 Base-Backbone interact. energy: -0.153 local terms energy: -169.717938 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -885.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.535657 (E_RNA) where: Base-Base interactions energy: -626.817 where: short stacking energy: -258.005 Base-Backbone interact. energy: 0.176 local terms energy: -262.894746 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -847.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.117276 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -242.000 Base-Backbone interact. energy: -1.055 local terms energy: -241.699262 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -64.920 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -779.088625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.088625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.438233 (E_RNA) where: Base-Base interactions energy: -537.132 where: short stacking energy: -222.847 Base-Backbone interact. energy: 0.556 local terms energy: -242.861672 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -823.280179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.280179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.371990 (E_RNA) where: Base-Base interactions energy: -594.855 where: short stacking energy: -238.277 Base-Backbone interact. energy: -2.052 local terms energy: -226.464326 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -739.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.284853 (E_RNA) where: Base-Base interactions energy: -541.288 where: short stacking energy: -218.858 Base-Backbone interact. energy: -2.770 local terms energy: -195.226163 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -47.153 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: 7 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -653.058052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.058052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.848202 (E_RNA) where: Base-Base interactions energy: -471.818 where: short stacking energy: -186.938 Base-Backbone interact. energy: 0.070 local terms energy: -184.100177 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 2.790 (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: 5 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -707.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.500839 (E_RNA) where: Base-Base interactions energy: -484.148 where: short stacking energy: -192.869 Base-Backbone interact. energy: 0.709 local terms energy: -224.062183 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -654.936044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.936044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.930955 (E_RNA) where: Base-Base interactions energy: -461.057 where: short stacking energy: -179.410 Base-Backbone interact. energy: -0.104 local terms energy: -194.770398 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.995 (S_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: 220 Temperature: 0.900000 Total energy: -892.924898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.924898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.924914 (E_RNA) where: Base-Base interactions energy: -629.022 where: short stacking energy: -258.563 Base-Backbone interact. energy: -0.560 local terms energy: -267.342968 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -851.676320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.676320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.693707 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -247.497 Base-Backbone interact. energy: -1.155 local terms energy: -225.381314 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -65.826 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: 4 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -828.296727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.296727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.941352 (E_RNA) where: Base-Base interactions energy: -579.577 where: short stacking energy: -240.381 Base-Backbone interact. energy: -0.458 local terms energy: -248.906539 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -72.371 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -764.727338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.727338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.213833 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -217.254 Base-Backbone interact. energy: -1.140 local terms energy: -227.036787 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -56.479 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -735.417712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.417712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.425207 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -205.554 Base-Backbone interact. energy: -1.750 local terms energy: -223.123133 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -58.970 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -655.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.233664 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.651 local terms energy: -198.814748 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -700.803981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.803981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269789 (E_RNA) where: Base-Base interactions energy: -503.278 where: short stacking energy: -199.437 Base-Backbone interact. energy: -1.192 local terms energy: -196.799619 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -41.846 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -649.908413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.908413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.896166 (E_RNA) where: Base-Base interactions energy: -460.431 where: short stacking energy: -180.111 Base-Backbone interact. energy: -0.624 local terms energy: -189.841593 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.988 (S_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: 221 Temperature: 0.900000 Total energy: -881.717667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.717667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.726508 (E_RNA) where: Base-Base interactions energy: -627.687 where: short stacking energy: -264.644 Base-Backbone interact. energy: -0.092 local terms energy: -256.946865 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -853.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.856488 (E_RNA) where: Base-Base interactions energy: -619.718 where: short stacking energy: -243.521 Base-Backbone interact. energy: -0.517 local terms energy: -233.620644 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -65.078 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -823.714634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.714634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.098410 (E_RNA) where: Base-Base interactions energy: -583.824 where: short stacking energy: -234.750 Base-Backbone interact. energy: -1.223 local terms energy: -239.051066 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -73.551 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: 3 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -779.054966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.054966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396664 (E_RNA) where: Base-Base interactions energy: -545.588 where: short stacking energy: -221.414 Base-Backbone interact. energy: 0.965 local terms energy: -234.774073 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -64.788 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -710.415174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.415174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.743586 (E_RNA) where: Base-Base interactions energy: -516.380 where: short stacking energy: -193.534 Base-Backbone interact. energy: -1.279 local terms energy: -193.084105 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -44.682 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -696.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.724746 (E_RNA) where: Base-Base interactions energy: -488.792 where: short stacking energy: -182.378 Base-Backbone interact. energy: -0.815 local terms energy: -207.117415 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -46.115 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: 7 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -648.081033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.081033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.649551 (E_RNA) where: Base-Base interactions energy: -464.929 where: short stacking energy: -181.300 Base-Backbone interact. energy: -0.890 local terms energy: -183.830158 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -664.277143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.277143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.124598 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -197.091 Base-Backbone interact. energy: -0.316 local terms energy: -180.696862 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -855.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.895140 (E_RNA) where: Base-Base interactions energy: -598.134 where: short stacking energy: -239.010 Base-Backbone interact. energy: -2.019 local terms energy: -259.741656 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 4.162 (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: 6 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -845.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.807166 (E_RNA) where: Base-Base interactions energy: -614.596 where: short stacking energy: -239.274 Base-Backbone interact. energy: -0.485 local terms energy: -230.726164 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -65.794 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -809.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.816263 (E_RNA) where: Base-Base interactions energy: -563.593 where: short stacking energy: -237.567 Base-Backbone interact. energy: 1.081 local terms energy: -247.304662 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -771.713985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.123741 (E_RNA) where: Base-Base interactions energy: -544.068 where: short stacking energy: -231.137 Base-Backbone interact. energy: 1.158 local terms energy: -229.213908 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -60.261 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -712.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.642388 (E_RNA) where: Base-Base interactions energy: -510.635 where: short stacking energy: -212.126 Base-Backbone interact. energy: -0.516 local terms energy: -202.491565 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -689.755357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.755357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.425703 (E_RNA) where: Base-Base interactions energy: -495.520 where: short stacking energy: -195.394 Base-Backbone interact. energy: -0.969 local terms energy: -193.937610 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -661.710010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.710010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.536728 (E_RNA) where: Base-Base interactions energy: -477.963 where: short stacking energy: -198.130 Base-Backbone interact. energy: -1.728 local terms energy: -182.845712 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -47.167 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -610.296967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308793 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -165.228 Base-Backbone interact. energy: 0.609 local terms energy: -180.143972 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 2.012 (S_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: 223 Temperature: 0.900000 Total energy: -869.288991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.288991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.814136 (E_RNA) where: Base-Base interactions energy: -613.529 where: short stacking energy: -243.796 Base-Backbone interact. energy: -2.297 local terms energy: -256.988676 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 3.525 (S_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: 223 Temperature: 0.964286 Total energy: -839.013637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.013637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.379970 (E_RNA) where: Base-Base interactions energy: -578.435 where: short stacking energy: -244.200 Base-Backbone interact. energy: -1.408 local terms energy: -259.537069 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -823.905209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.905209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.350662 (E_RNA) where: Base-Base interactions energy: -590.464 where: short stacking energy: -227.260 Base-Backbone interact. energy: -0.414 local terms energy: -233.472622 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -758.287239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.287239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.516659 (E_RNA) where: Base-Base interactions energy: -534.344 where: short stacking energy: -224.938 Base-Backbone interact. energy: 1.639 local terms energy: -226.811604 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -723.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.841018 (E_RNA) where: Base-Base interactions energy: -513.353 where: short stacking energy: -202.098 Base-Backbone interact. energy: -1.128 local terms energy: -209.360535 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -48.565 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -709.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.574233 (E_RNA) where: Base-Base interactions energy: -503.235 where: short stacking energy: -211.212 Base-Backbone interact. energy: -1.127 local terms energy: -206.212014 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -51.939 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: 223 Temperature: 1.285714 Total energy: -704.356395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.356395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.004501 (E_RNA) where: Base-Base interactions energy: -491.263 where: short stacking energy: -189.144 Base-Backbone interact. energy: -1.010 local terms energy: -212.732369 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -46.666 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -590.300453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107487 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -167.251 Base-Backbone interact. energy: 4.580 local terms energy: -163.072141 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -875.558784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.558784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.082798 (E_RNA) where: Base-Base interactions energy: -628.363 where: short stacking energy: -255.316 Base-Backbone interact. energy: -0.954 local terms energy: -248.765756 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -841.807178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.807178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.128991 (E_RNA) where: Base-Base interactions energy: -591.164 where: short stacking energy: -249.305 Base-Backbone interact. energy: -1.485 local terms energy: -249.480081 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -830.769023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.847516 (E_RNA) where: Base-Base interactions energy: -599.120 where: short stacking energy: -230.122 Base-Backbone interact. energy: -0.621 local terms energy: -231.107017 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -64.833 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: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -759.779618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.779618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.278034 (E_RNA) where: Base-Base interactions energy: -547.208 where: short stacking energy: -228.098 Base-Backbone interact. energy: -0.382 local terms energy: -212.687971 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -61.429 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -723.596631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.596631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.121858 (E_RNA) where: Base-Base interactions energy: -519.993 where: short stacking energy: -202.740 Base-Backbone interact. energy: -0.902 local terms energy: -203.227361 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -49.947 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: 224 Temperature: 1.221429 Total energy: -696.883829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.883829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.560843 (E_RNA) where: Base-Base interactions energy: -491.555 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.698 local terms energy: -204.307925 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -47.836 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: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -683.103870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.656903 (E_RNA) where: Base-Base interactions energy: -490.783 where: short stacking energy: -189.254 Base-Backbone interact. energy: -0.285 local terms energy: -192.588769 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -606.556074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591854 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -164.182 Base-Backbone interact. energy: -2.507 local terms energy: -162.609952 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -875.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.133700 (E_RNA) where: Base-Base interactions energy: -623.030 where: short stacking energy: -259.218 Base-Backbone interact. energy: 0.358 local terms energy: -256.461373 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -851.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.825965 (E_RNA) where: Base-Base interactions energy: -607.155 where: short stacking energy: -245.864 Base-Backbone interact. energy: -0.364 local terms energy: -244.307633 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -68.106 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: 4 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -834.566665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.566665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.732198 (E_RNA) where: Base-Base interactions energy: -596.792 where: short stacking energy: -250.445 Base-Backbone interact. energy: -2.323 local terms energy: -235.617411 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -760.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.872457 (E_RNA) where: Base-Base interactions energy: -538.772 where: short stacking energy: -215.705 Base-Backbone interact. energy: -1.403 local terms energy: -220.697014 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -725.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.773865 (E_RNA) where: Base-Base interactions energy: -507.666 where: short stacking energy: -201.320 Base-Backbone interact. energy: -0.473 local terms energy: -217.634290 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -688.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.039806 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -193.350 Base-Backbone interact. energy: -2.048 local terms energy: -199.336547 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -47.770 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -682.629739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.629739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.386466 (E_RNA) where: Base-Base interactions energy: -480.506 where: short stacking energy: -196.120 Base-Backbone interact. energy: -1.042 local terms energy: -201.838104 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -585.853250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646860 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.679 local terms energy: -169.334544 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -876.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.641184 (E_RNA) where: Base-Base interactions energy: -630.654 where: short stacking energy: -258.718 Base-Backbone interact. energy: 0.575 local terms energy: -249.562110 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -851.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.729078 (E_RNA) where: Base-Base interactions energy: -609.208 where: short stacking energy: -246.818 Base-Backbone interact. energy: -0.556 local terms energy: -241.964619 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -71.931 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: 4 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -814.291742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.291742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.686357 (E_RNA) where: Base-Base interactions energy: -591.769 where: short stacking energy: -245.970 Base-Backbone interact. energy: 0.737 local terms energy: -223.654517 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -66.543 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -747.613900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.613900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.046214 (E_RNA) where: Base-Base interactions energy: -521.868 where: short stacking energy: -219.147 Base-Backbone interact. energy: -1.223 local terms energy: -224.955196 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -54.427 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -715.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.116753 (E_RNA) where: Base-Base interactions energy: -516.498 where: short stacking energy: -207.203 Base-Backbone interact. energy: -1.031 local terms energy: -198.588037 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.974 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: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -703.771044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.771044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.923970 (E_RNA) where: Base-Base interactions energy: -506.007 where: short stacking energy: -200.221 Base-Backbone interact. energy: 1.244 local terms energy: -199.160790 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -43.779 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -660.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.140450 (E_RNA) where: Base-Base interactions energy: -488.025 where: short stacking energy: -186.463 Base-Backbone interact. energy: 2.170 local terms energy: -175.285085 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.595 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -563.667352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493524 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -161.261 Base-Backbone interact. energy: 3.682 local terms energy: -152.914128 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 4.826 (S_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: -874.233633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.233633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.648070 (E_RNA) where: Base-Base interactions energy: -621.279 where: short stacking energy: -253.954 Base-Backbone interact. energy: -1.405 local terms energy: -253.963482 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -836.134359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.134359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.620871 (E_RNA) where: Base-Base interactions energy: -591.171 where: short stacking energy: -243.717 Base-Backbone interact. energy: -1.209 local terms energy: -244.241721 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -829.646430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.646430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.720108 (E_RNA) where: Base-Base interactions energy: -599.903 where: short stacking energy: -234.065 Base-Backbone interact. energy: 0.625 local terms energy: -230.442391 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -63.690 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: 5 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -740.984673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.984673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.682896 (E_RNA) where: Base-Base interactions energy: -527.358 where: short stacking energy: -212.910 Base-Backbone interact. energy: -2.334 local terms energy: -211.990407 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -49.648 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -746.629001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.629001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.701725 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -203.496 Base-Backbone interact. energy: -0.802 local terms energy: -223.254858 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -679.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.421879 (E_RNA) where: Base-Base interactions energy: -494.978 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.156 local terms energy: -185.287787 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -693.607935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.607935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.036793 (E_RNA) where: Base-Base interactions energy: -505.227 where: short stacking energy: -205.155 Base-Backbone interact. energy: 0.706 local terms energy: -189.515646 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -592.702290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.702290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307465 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -161.056 Base-Backbone interact. energy: -1.220 local terms energy: -174.181840 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 2.605 (S_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: 228 Temperature: 0.900000 Total energy: -856.078330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.078330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.585611 (E_RNA) where: Base-Base interactions energy: -602.362 where: short stacking energy: -241.782 Base-Backbone interact. energy: -1.238 local terms energy: -252.984779 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -67.024 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -867.367713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.367713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.944995 (E_RNA) where: Base-Base interactions energy: -615.578 where: short stacking energy: -249.409 Base-Backbone interact. energy: -0.265 local terms energy: -254.101655 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 2.577 (S_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: 228 Temperature: 1.028571 Total energy: -811.379738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.379738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.000210 (E_RNA) where: Base-Base interactions energy: -583.618 where: short stacking energy: -229.472 Base-Backbone interact. energy: 0.760 local terms energy: -229.142450 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -62.868 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -744.915811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.915811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.588956 (E_RNA) where: Base-Base interactions energy: -539.744 where: short stacking energy: -222.020 Base-Backbone interact. energy: -1.765 local terms energy: -204.079783 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -50.764 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: 8 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -739.580573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.580573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.020006 (E_RNA) where: Base-Base interactions energy: -526.722 where: short stacking energy: -218.423 Base-Backbone interact. energy: 0.595 local terms energy: -213.893169 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -56.248 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -676.697696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.697696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.497299 (E_RNA) where: Base-Base interactions energy: -473.503 where: short stacking energy: -198.174 Base-Backbone interact. energy: 1.241 local terms energy: -205.234443 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -690.722741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.722741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.359338 (E_RNA) where: Base-Base interactions energy: -486.963 where: short stacking energy: -188.499 Base-Backbone interact. energy: -1.224 local terms energy: -203.172942 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.815 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -579.060192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311125 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.414 local terms energy: -156.160993 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -861.315153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.315153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.546030 (E_RNA) where: Base-Base interactions energy: -617.514 where: short stacking energy: -242.863 Base-Backbone interact. energy: -1.389 local terms energy: -242.643300 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -874.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.264099 (E_RNA) where: Base-Base interactions energy: -627.267 where: short stacking energy: -256.158 Base-Backbone interact. energy: -1.308 local terms energy: -248.689158 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 2.507 (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: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -823.114862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.114862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.247820 (E_RNA) where: Base-Base interactions energy: -595.132 where: short stacking energy: -243.451 Base-Backbone interact. energy: -0.177 local terms energy: -227.938706 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -760.320088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.320088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.545471 (E_RNA) where: Base-Base interactions energy: -534.172 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.170 local terms energy: -226.203786 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -54.799 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: 8 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -727.350833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.350833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.650832 (E_RNA) where: Base-Base interactions energy: -512.463 where: short stacking energy: -200.522 Base-Backbone interact. energy: -0.401 local terms energy: -214.787003 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -54.322 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: 229 Temperature: 1.221429 Total energy: -692.250329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.250329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.744461 (E_RNA) where: Base-Base interactions energy: -492.446 where: short stacking energy: -208.182 Base-Backbone interact. energy: -0.906 local terms energy: -201.392034 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -668.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.978468 (E_RNA) where: Base-Base interactions energy: -491.543 where: short stacking energy: -186.858 Base-Backbone interact. energy: -0.712 local terms energy: -176.723516 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -43.766 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -564.973240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533028 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -152.006 Base-Backbone interact. energy: 1.050 local terms energy: -153.558820 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 8.560 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -869.619094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.619094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.697202 (E_RNA) where: Base-Base interactions energy: -622.011 where: short stacking energy: -249.148 Base-Backbone interact. energy: -1.494 local terms energy: -249.192666 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -846.054581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.054581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.507675 (E_RNA) where: Base-Base interactions energy: -597.945 where: short stacking energy: -244.655 Base-Backbone interact. energy: 0.298 local terms energy: -248.860552 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -71.451 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -820.792336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.792336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.527521 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -232.785 Base-Backbone interact. energy: -0.412 local terms energy: -234.730716 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -59.125 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -761.243450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.243450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.795950 (E_RNA) where: Base-Base interactions energy: -533.309 where: short stacking energy: -222.283 Base-Backbone interact. energy: 0.544 local terms energy: -229.030458 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -60.051 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: 8 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -738.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.883590 (E_RNA) where: Base-Base interactions energy: -516.893 where: short stacking energy: -218.955 Base-Backbone interact. energy: -1.630 local terms energy: -220.360760 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -60.740 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -676.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.559612 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -192.188 Base-Backbone interact. energy: -1.273 local terms energy: -196.994861 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -46.093 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -724.812371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.812371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.091578 (E_RNA) where: Base-Base interactions energy: -507.921 where: short stacking energy: -206.438 Base-Backbone interact. energy: -0.429 local terms energy: -216.741969 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -49.112 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -564.176550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329028 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.294 local terms energy: -164.184557 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -877.624658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.624658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.804660 (E_RNA) where: Base-Base interactions energy: -619.729 where: short stacking energy: -252.485 Base-Backbone interact. energy: -0.713 local terms energy: -260.362920 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -860.893166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.893166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.026614 (E_RNA) where: Base-Base interactions energy: -620.980 where: short stacking energy: -254.210 Base-Backbone interact. energy: -0.439 local terms energy: -239.607023 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -819.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.478907 (E_RNA) where: Base-Base interactions energy: -591.139 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.002 local terms energy: -228.337592 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -749.620754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.620754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.041787 (E_RNA) where: Base-Base interactions energy: -530.540 where: short stacking energy: -212.679 Base-Backbone interact. energy: -1.573 local terms energy: -217.928501 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -747.493167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.493167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.008044 (E_RNA) where: Base-Base interactions energy: -531.579 where: short stacking energy: -223.115 Base-Backbone interact. energy: -0.086 local terms energy: -216.342460 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -59.573 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: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -686.647931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.647931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.310521 (E_RNA) where: Base-Base interactions energy: -476.785 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.624 local terms energy: -209.902165 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -666.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.237678 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -188.212 Base-Backbone interact. energy: -0.647 local terms energy: -204.637621 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.965 (S_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: 231 Temperature: 1.350000 Total energy: -569.574671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918174 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -146.938 Base-Backbone interact. energy: 0.632 local terms energy: -176.156955 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -853.309853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.818080 (E_RNA) where: Base-Base interactions energy: -603.199 where: short stacking energy: -242.881 Base-Backbone interact. energy: -0.445 local terms energy: -250.174875 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -63.897 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -848.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.838232 (E_RNA) where: Base-Base interactions energy: -598.885 where: short stacking energy: -250.777 Base-Backbone interact. energy: -0.353 local terms energy: -251.600549 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -65.804 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -817.349901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.349901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.542550 (E_RNA) where: Base-Base interactions energy: -585.739 where: short stacking energy: -226.538 Base-Backbone interact. energy: -1.978 local terms energy: -229.825514 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -768.323475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.323475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.638282 (E_RNA) where: Base-Base interactions energy: -549.658 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.883 local terms energy: -218.097895 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -58.296 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -727.567652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.567652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.039936 (E_RNA) where: Base-Base interactions energy: -530.799 where: short stacking energy: -222.115 Base-Backbone interact. energy: -1.298 local terms energy: -195.942250 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -51.526 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -691.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.894511 (E_RNA) where: Base-Base interactions energy: -492.883 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.705 local terms energy: -198.306522 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.562 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: 7 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -597.894789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255415 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -178.262 Base-Backbone interact. energy: 0.514 local terms energy: -169.140578 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -29.483 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -658.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.534434 (E_RNA) where: Base-Base interactions energy: -474.034 where: short stacking energy: -196.842 Base-Backbone interact. energy: -0.614 local terms energy: -183.886283 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -871.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.782530 (E_RNA) where: Base-Base interactions energy: -605.638 where: short stacking energy: -245.117 Base-Backbone interact. energy: -3.367 local terms energy: -262.778340 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -63.291 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: 2 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -851.256179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.256179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.413901 (E_RNA) where: Base-Base interactions energy: -616.413 where: short stacking energy: -248.343 Base-Backbone interact. energy: -0.577 local terms energy: -237.424240 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -814.919150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.919150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.000286 (E_RNA) where: Base-Base interactions energy: -590.705 where: short stacking energy: -230.395 Base-Backbone interact. energy: 2.820 local terms energy: -227.115757 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -774.213013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.213013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600360 (E_RNA) where: Base-Base interactions energy: -545.645 where: short stacking energy: -215.625 Base-Backbone interact. energy: -0.579 local terms energy: -228.376649 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -63.710 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: 5 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -724.520334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.520334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.791586 (E_RNA) where: Base-Base interactions energy: -517.908 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.978 local terms energy: -205.905642 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -47.989 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: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -689.596109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.596109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.971839 (E_RNA) where: Base-Base interactions energy: -503.056 where: short stacking energy: -201.700 Base-Backbone interact. energy: -0.478 local terms energy: -186.437590 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -584.730944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722278 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -154.107 Base-Backbone interact. energy: 0.105 local terms energy: -177.591523 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -635.229729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.229729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.837609 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -181.831 Base-Backbone interact. energy: 0.191 local terms energy: -201.440528 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -879.678433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.678433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.581408 (E_RNA) where: Base-Base interactions energy: -628.064 where: short stacking energy: -253.816 Base-Backbone interact. energy: -0.830 local terms energy: -251.687550 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -74.956 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -836.050913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.050913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.876074 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -247.652 Base-Backbone interact. energy: -1.425 local terms energy: -227.016170 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -793.197711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.197711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.421693 (E_RNA) where: Base-Base interactions energy: -577.865 where: short stacking energy: -225.679 Base-Backbone interact. energy: -0.821 local terms energy: -214.735921 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -758.815039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.815039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.085148 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.336 local terms energy: -212.703794 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -53.128 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: 5 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -738.900880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.900880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.189144 (E_RNA) where: Base-Base interactions energy: -513.830 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.859 local terms energy: -224.500482 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -60.565 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: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -700.994855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.994855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.319565 (E_RNA) where: Base-Base interactions energy: -506.625 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.862 local terms energy: -193.831845 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -47.523 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -640.620164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.437790 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.763 local terms energy: -199.352966 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -544.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982779 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.627 local terms energy: -157.636087 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -879.377893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.377893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.679313 (E_RNA) where: Base-Base interactions energy: -612.669 where: short stacking energy: -252.931 Base-Backbone interact. energy: -1.353 local terms energy: -265.656972 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -861.270897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.270897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.481749 (E_RNA) where: Base-Base interactions energy: -623.295 where: short stacking energy: -256.274 Base-Backbone interact. energy: 0.221 local terms energy: -242.408193 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 4.211 (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: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -811.604425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.604425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.964006 (E_RNA) where: Base-Base interactions energy: -597.096 where: short stacking energy: -241.572 Base-Backbone interact. energy: 2.756 local terms energy: -217.623751 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -771.802768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.265732 (E_RNA) where: Base-Base interactions energy: -552.812 where: short stacking energy: -217.003 Base-Backbone interact. energy: -0.244 local terms energy: -219.209502 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -55.687 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: 8 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -763.307003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.307003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.971401 (E_RNA) where: Base-Base interactions energy: -545.391 where: short stacking energy: -218.091 Base-Backbone interact. energy: -0.982 local terms energy: -217.599116 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -668.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.011085 (E_RNA) where: Base-Base interactions energy: -484.648 where: short stacking energy: -193.038 Base-Backbone interact. energy: 0.878 local terms energy: -185.240763 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -50.456 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -693.270803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.270803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.688192 (E_RNA) where: Base-Base interactions energy: -493.260 where: short stacking energy: -192.612 Base-Backbone interact. energy: 0.136 local terms energy: -200.563540 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -583.627812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339047 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -156.281 Base-Backbone interact. energy: 0.719 local terms energy: -165.749948 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -869.682892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.682892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.073396 (E_RNA) where: Base-Base interactions energy: -624.714 where: short stacking energy: -260.475 Base-Backbone interact. energy: -0.704 local terms energy: -244.655006 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -71.401 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: 2 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -842.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.359295 (E_RNA) where: Base-Base interactions energy: -591.262 where: short stacking energy: -232.899 Base-Backbone interact. energy: -1.439 local terms energy: -252.658844 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -813.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.565988 (E_RNA) where: Base-Base interactions energy: -595.954 where: short stacking energy: -239.241 Base-Backbone interact. energy: 2.774 local terms energy: -220.386068 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -57.065 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -768.393662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.393662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.255741 (E_RNA) where: Base-Base interactions energy: -540.407 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.581 local terms energy: -228.267096 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -749.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.531961 (E_RNA) where: Base-Base interactions energy: -546.633 where: short stacking energy: -219.455 Base-Backbone interact. energy: -0.604 local terms energy: -203.295382 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -53.806 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -678.134242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.134242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.565523 (E_RNA) where: Base-Base interactions energy: -491.826 where: short stacking energy: -210.725 Base-Backbone interact. energy: -1.158 local terms energy: -186.581315 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 1.431 (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: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -685.781608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.781608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.331425 (E_RNA) where: Base-Base interactions energy: -482.710 where: short stacking energy: -187.287 Base-Backbone interact. energy: -1.278 local terms energy: -202.343217 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -49.582 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -610.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.620764 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.381 local terms energy: -179.399733 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 2.144 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -872.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.120404 (E_RNA) where: Base-Base interactions energy: -613.247 where: short stacking energy: -238.824 Base-Backbone interact. energy: -0.807 local terms energy: -259.066919 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -72.281 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -851.360401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.861252 (E_RNA) where: Base-Base interactions energy: -615.715 where: short stacking energy: -259.278 Base-Backbone interact. energy: 0.440 local terms energy: -239.585889 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -818.059045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.059045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.389600 (E_RNA) where: Base-Base interactions energy: -587.826 where: short stacking energy: -228.843 Base-Backbone interact. energy: -1.200 local terms energy: -229.362991 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -764.106309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.372856 (E_RNA) where: Base-Base interactions energy: -538.578 where: short stacking energy: -210.435 Base-Backbone interact. energy: -0.337 local terms energy: -225.457459 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -56.570 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: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -799.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.197069 (E_RNA) where: Base-Base interactions energy: -565.781 where: short stacking energy: -223.784 Base-Backbone interact. energy: -0.687 local terms energy: -232.728856 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -61.162 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: 3 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -695.787642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.991670 (E_RNA) where: Base-Base interactions energy: -502.940 where: short stacking energy: -207.735 Base-Backbone interact. energy: 0.369 local terms energy: -193.420658 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.523 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -655.235390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.235390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.954306 (E_RNA) where: Base-Base interactions energy: -464.823 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.759 local terms energy: -190.372760 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -598.304412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974191 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -161.420 Base-Backbone interact. energy: 0.080 local terms energy: -177.139046 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -855.684739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.159272 (E_RNA) where: Base-Base interactions energy: -617.847 where: short stacking energy: -235.669 Base-Backbone interact. energy: -0.487 local terms energy: -239.826173 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 2.475 (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: 4 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -866.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.960427 (E_RNA) where: Base-Base interactions energy: -611.819 where: short stacking energy: -247.251 Base-Backbone interact. energy: -1.175 local terms energy: -253.966021 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -79.446 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -805.634735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.634735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.813759 (E_RNA) where: Base-Base interactions energy: -587.606 where: short stacking energy: -228.954 Base-Backbone interact. energy: 0.650 local terms energy: -218.857695 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -63.107 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: 8 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -759.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.662266 (E_RNA) where: Base-Base interactions energy: -534.314 where: short stacking energy: -218.748 Base-Backbone interact. energy: -0.211 local terms energy: -225.137652 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -765.612469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.612469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.915933 (E_RNA) where: Base-Base interactions energy: -541.343 where: short stacking energy: -216.074 Base-Backbone interact. energy: -0.730 local terms energy: -223.843599 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -699.917552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.326168 (E_RNA) where: Base-Base interactions energy: -496.627 where: short stacking energy: -205.541 Base-Backbone interact. energy: -1.706 local terms energy: -201.993419 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -50.403 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -614.294870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174277 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -169.772 Base-Backbone interact. energy: 1.172 local terms energy: -176.946517 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -643.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.659562 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -180.228 Base-Backbone interact. energy: 0.928 local terms energy: -182.780310 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.967 (S_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: 239 Temperature: 0.900000 Total energy: -892.359079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.359079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.631200 (E_RNA) where: Base-Base interactions energy: -635.334 where: short stacking energy: -249.357 Base-Backbone interact. energy: 0.269 local terms energy: -260.566381 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 3.272 (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: 4 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -849.278935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.278935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.631125 (E_RNA) where: Base-Base interactions energy: -601.318 where: short stacking energy: -243.303 Base-Backbone interact. energy: 2.772 local terms energy: -251.084537 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -823.358846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.358846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743650 (E_RNA) where: Base-Base interactions energy: -588.581 where: short stacking energy: -239.316 Base-Backbone interact. energy: 2.381 local terms energy: -237.543582 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -63.083 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: 5 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -768.870171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.870171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.670054 (E_RNA) where: Base-Base interactions energy: -552.178 where: short stacking energy: -223.654 Base-Backbone interact. energy: -0.797 local terms energy: -216.696005 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -58.829 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -762.993496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.993496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.366945 (E_RNA) where: Base-Base interactions energy: -552.310 where: short stacking energy: -216.876 Base-Backbone interact. energy: -1.201 local terms energy: -209.855872 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -708.643274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.643274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.837990 (E_RNA) where: Base-Base interactions energy: -509.945 where: short stacking energy: -201.252 Base-Backbone interact. energy: 2.504 local terms energy: -201.397160 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -48.038 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: 7 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -646.549673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.549673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.275202 (E_RNA) where: Base-Base interactions energy: -470.832 where: short stacking energy: -175.385 Base-Backbone interact. energy: 1.314 local terms energy: -179.756994 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 2.726 (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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -642.031498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.031498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391431 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.558 local terms energy: -193.237276 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -897.613444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.613444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.866918 (E_RNA) where: Base-Base interactions energy: -648.852 where: short stacking energy: -257.806 Base-Backbone interact. energy: -1.323 local terms energy: -250.692228 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -73.992 Dist. restrs. and SS energy: 3.253 (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: 4 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -848.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.160544 (E_RNA) where: Base-Base interactions energy: -599.374 where: short stacking energy: -248.067 Base-Backbone interact. energy: -2.570 local terms energy: -247.215975 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -77.214 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -813.683209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.683209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.391497 (E_RNA) where: Base-Base interactions energy: -573.648 where: short stacking energy: -234.779 Base-Backbone interact. energy: -1.410 local terms energy: -239.333813 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -775.798627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.798627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.153738 (E_RNA) where: Base-Base interactions energy: -538.022 where: short stacking energy: -220.818 Base-Backbone interact. energy: -0.756 local terms energy: -237.375168 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -59.913 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: 8 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -755.858493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.858493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.062689 (E_RNA) where: Base-Base interactions energy: -537.299 where: short stacking energy: -221.509 Base-Backbone interact. energy: -0.704 local terms energy: -218.058897 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -762.003409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.003409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.362374 (E_RNA) where: Base-Base interactions energy: -534.336 where: short stacking energy: -217.595 Base-Backbone interact. energy: -0.078 local terms energy: -227.948797 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -637.197368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.197368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.842771 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -180.188 Base-Backbone interact. energy: 2.922 local terms energy: -186.676611 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -42.135 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: 240 Temperature: 1.350000 Total energy: -642.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.394818 (E_RNA) where: Base-Base interactions energy: -469.497 where: short stacking energy: -189.788 Base-Backbone interact. energy: 0.464 local terms energy: -174.361997 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -45.117 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -870.317107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.317107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.662914 (E_RNA) where: Base-Base interactions energy: -620.906 where: short stacking energy: -247.381 Base-Backbone interact. energy: -0.713 local terms energy: -253.044023 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 4.346 (S_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: 241 Temperature: 0.964286 Total energy: -861.216395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.216395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.444647 (E_RNA) where: Base-Base interactions energy: -606.034 where: short stacking energy: -245.601 Base-Backbone interact. energy: -1.395 local terms energy: -254.016086 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -815.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.344954 (E_RNA) where: Base-Base interactions energy: -583.188 where: short stacking energy: -228.949 Base-Backbone interact. energy: -0.635 local terms energy: -232.522274 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -65.180 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: 8 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -789.187677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.566189 (E_RNA) where: Base-Base interactions energy: -552.968 where: short stacking energy: -223.492 Base-Backbone interact. energy: -0.618 local terms energy: -235.980888 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -63.205 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -750.841359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.841359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.232747 (E_RNA) where: Base-Base interactions energy: -534.731 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.970 local terms energy: -215.532233 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -59.827 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -759.096258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.096258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.472997 (E_RNA) where: Base-Base interactions energy: -532.363 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.091 local terms energy: -227.018324 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -63.674 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: 7 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -644.413206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.413206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.840834 (E_RNA) where: Base-Base interactions energy: -483.428 where: short stacking energy: -185.759 Base-Backbone interact. energy: 0.541 local terms energy: -164.953632 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 3.428 (S_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: 241 Temperature: 1.350000 Total energy: -607.329301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098588 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -161.333 Base-Backbone interact. energy: 2.786 local terms energy: -176.222654 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -40.931 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -859.816102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.816102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.207374 (E_RNA) where: Base-Base interactions energy: -603.572 where: short stacking energy: -242.032 Base-Backbone interact. energy: -0.789 local terms energy: -255.845759 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -68.090 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: 2 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -872.551357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.551357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.084701 (E_RNA) where: Base-Base interactions energy: -623.801 where: short stacking energy: -262.429 Base-Backbone interact. energy: -0.310 local terms energy: -252.973192 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 4.533 (S_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: 242 Temperature: 1.028571 Total energy: -804.159732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.159732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.462073 (E_RNA) where: Base-Base interactions energy: -569.637 where: short stacking energy: -221.562 Base-Backbone interact. energy: -0.130 local terms energy: -234.694148 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -776.343918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.343918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.710834 (E_RNA) where: Base-Base interactions energy: -543.152 where: short stacking energy: -219.826 Base-Backbone interact. energy: 0.191 local terms energy: -233.750363 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -63.719 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -750.034092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.312352 (E_RNA) where: Base-Base interactions energy: -532.618 where: short stacking energy: -227.186 Base-Backbone interact. energy: -0.735 local terms energy: -216.959742 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -61.504 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: 5 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -725.837476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.837476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.014731 (E_RNA) where: Base-Base interactions energy: -513.676 where: short stacking energy: -204.856 Base-Backbone interact. energy: -1.237 local terms energy: -212.101256 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -641.512896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.512896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.677757 (E_RNA) where: Base-Base interactions energy: -483.565 where: short stacking energy: -202.823 Base-Backbone interact. energy: -0.790 local terms energy: -161.322472 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -619.090963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.090963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.636467 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.414 local terms energy: -186.512682 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 3.546 (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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -862.781268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.781268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.117038 (E_RNA) where: Base-Base interactions energy: -616.484 where: short stacking energy: -254.794 Base-Backbone interact. energy: -0.750 local terms energy: -245.882680 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -71.872 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -806.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.469794 (E_RNA) where: Base-Base interactions energy: -580.823 where: short stacking energy: -225.546 Base-Backbone interact. energy: -1.033 local terms energy: -224.614196 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -53.816 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: 243 Temperature: 1.028571 Total energy: -847.582519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.582519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.958253 (E_RNA) where: Base-Base interactions energy: -605.310 where: short stacking energy: -251.714 Base-Backbone interact. energy: 0.175 local terms energy: -246.823435 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: 4.376 (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: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -784.116415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.116415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.331075 (E_RNA) where: Base-Base interactions energy: -564.644 where: short stacking energy: -226.312 Base-Backbone interact. energy: -1.642 local terms energy: -218.044455 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -65.343 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: 3 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -734.485234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.485234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.496894 (E_RNA) where: Base-Base interactions energy: -517.718 where: short stacking energy: -211.791 Base-Backbone interact. energy: -0.398 local terms energy: -217.380607 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -728.031224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.031224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.534967 (E_RNA) where: Base-Base interactions energy: -522.694 where: short stacking energy: -209.634 Base-Backbone interact. energy: -2.503 local terms energy: -203.337929 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -57.410 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -654.860881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.860881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.845889 (E_RNA) where: Base-Base interactions energy: -473.364 where: short stacking energy: -174.735 Base-Backbone interact. energy: -1.517 local terms energy: -183.965094 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -658.600976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.600976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.417661 (E_RNA) where: Base-Base interactions energy: -470.209 where: short stacking energy: -187.866 Base-Backbone interact. energy: -0.233 local terms energy: -188.975730 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -37.339 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -867.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.866461 (E_RNA) where: Base-Base interactions energy: -603.057 where: short stacking energy: -257.565 Base-Backbone interact. energy: -0.958 local terms energy: -263.851888 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -70.992 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: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -823.828485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.828485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.278523 (E_RNA) where: Base-Base interactions energy: -584.702 where: short stacking energy: -233.418 Base-Backbone interact. energy: 1.246 local terms energy: -240.822554 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -57.314 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -830.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.726706 (E_RNA) where: Base-Base interactions energy: -598.696 where: short stacking energy: -251.026 Base-Backbone interact. energy: 1.946 local terms energy: -237.976594 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 4.131 (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: 8 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -765.986124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.986124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.609185 (E_RNA) where: Base-Base interactions energy: -546.198 where: short stacking energy: -214.087 Base-Backbone interact. energy: -0.894 local terms energy: -219.517627 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -61.406 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -751.065460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.065460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.356729 (E_RNA) where: Base-Base interactions energy: -536.334 where: short stacking energy: -206.585 Base-Backbone interact. energy: -0.586 local terms energy: -214.435850 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -698.220278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.220278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.549583 (E_RNA) where: Base-Base interactions energy: -505.576 where: short stacking energy: -202.255 Base-Backbone interact. energy: -1.048 local terms energy: -191.926283 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -55.112 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: 244 Temperature: 1.285714 Total energy: -652.182803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.182803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.889812 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -193.792 Base-Backbone interact. energy: 0.089 local terms energy: -175.073853 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -44.960 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -620.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.251231 (E_RNA) where: Base-Base interactions energy: -450.128 where: short stacking energy: -171.814 Base-Backbone interact. energy: 0.429 local terms energy: -172.551518 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 2.251 (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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -866.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.638903 (E_RNA) where: Base-Base interactions energy: -605.414 where: short stacking energy: -261.550 Base-Backbone interact. energy: 0.189 local terms energy: -261.413800 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -74.727 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: 2 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -840.607736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.607736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.974704 (E_RNA) where: Base-Base interactions energy: -614.483 where: short stacking energy: -249.075 Base-Backbone interact. energy: -0.804 local terms energy: -228.687282 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -827.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.801905 (E_RNA) where: Base-Base interactions energy: -592.893 where: short stacking energy: -244.447 Base-Backbone interact. energy: -0.390 local terms energy: -234.518653 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -60.866 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -803.529647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.861684 (E_RNA) where: Base-Base interactions energy: -594.946 where: short stacking energy: -240.366 Base-Backbone interact. energy: 0.310 local terms energy: -209.225615 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -61.682 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -770.819869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.819869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.531708 (E_RNA) where: Base-Base interactions energy: -547.438 where: short stacking energy: -227.016 Base-Backbone interact. energy: 0.657 local terms energy: -224.750742 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -62.309 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -702.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.861118 (E_RNA) where: Base-Base interactions energy: -509.573 where: short stacking energy: -204.538 Base-Backbone interact. energy: -0.088 local terms energy: -193.200078 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -42.858 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -631.430840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.430840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.495876 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -176.802 Base-Backbone interact. energy: -1.966 local terms energy: -175.291457 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 3.065 (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: 245 Temperature: 1.350000 Total energy: -634.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.997518 (E_RNA) where: Base-Base interactions energy: -462.889 where: short stacking energy: -183.991 Base-Backbone interact. energy: 0.031 local terms energy: -175.139605 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.988 (S_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: 246 Temperature: 0.900000 Total energy: -867.382189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.382189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.673250 (E_RNA) where: Base-Base interactions energy: -608.563 where: short stacking energy: -245.973 Base-Backbone interact. energy: -0.536 local terms energy: -258.574425 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -842.780586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.780586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.935374 (E_RNA) where: Base-Base interactions energy: -600.346 where: short stacking energy: -246.493 Base-Backbone interact. energy: -2.359 local terms energy: -243.229893 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -789.358325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.358325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.887423 (E_RNA) where: Base-Base interactions energy: -584.193 where: short stacking energy: -225.883 Base-Backbone interact. energy: -0.639 local terms energy: -205.055743 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -56.259 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -761.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.717672 (E_RNA) where: Base-Base interactions energy: -543.035 where: short stacking energy: -217.525 Base-Backbone interact. energy: -0.813 local terms energy: -217.869101 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -52.417 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: 246 Temperature: 1.157143 Total energy: -768.466608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.466608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976174 (E_RNA) where: Base-Base interactions energy: -550.607 where: short stacking energy: -217.958 Base-Backbone interact. energy: -1.392 local terms energy: -216.977252 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -711.387730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.387730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.061227 (E_RNA) where: Base-Base interactions energy: -521.701 where: short stacking energy: -217.674 Base-Backbone interact. energy: 2.639 local terms energy: -192.999632 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.125 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -624.033728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.033728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.643377 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -164.664 Base-Backbone interact. energy: -1.755 local terms energy: -178.899798 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -571.298153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520568 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -160.200 Base-Backbone interact. energy: 0.487 local terms energy: -160.225610 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 5.222 (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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -864.930885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.930885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.057718 (E_RNA) where: Base-Base interactions energy: -605.010 where: short stacking energy: -249.320 Base-Backbone interact. energy: -0.316 local terms energy: -259.732018 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -846.740378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.740378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.657893 (E_RNA) where: Base-Base interactions energy: -610.785 where: short stacking energy: -245.890 Base-Backbone interact. energy: -0.686 local terms energy: -238.186525 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -809.981363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.981363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.406823 (E_RNA) where: Base-Base interactions energy: -591.916 where: short stacking energy: -224.094 Base-Backbone interact. energy: -0.564 local terms energy: -217.927210 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -54.350 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -775.461222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.461222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.357534 (E_RNA) where: Base-Base interactions energy: -552.974 where: short stacking energy: -232.163 Base-Backbone interact. energy: -0.982 local terms energy: -222.402186 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -60.537 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -750.740433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.740433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.998465 (E_RNA) where: Base-Base interactions energy: -533.809 where: short stacking energy: -202.960 Base-Backbone interact. energy: 0.974 local terms energy: -218.163084 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -56.473 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: 3 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -696.831524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.306852 (E_RNA) where: Base-Base interactions energy: -498.765 where: short stacking energy: -200.451 Base-Backbone interact. energy: 1.863 local terms energy: -200.405012 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -635.643823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.643823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456613 (E_RNA) where: Base-Base interactions energy: -462.005 where: short stacking energy: -185.473 Base-Backbone interact. energy: 0.558 local terms energy: -175.008905 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -43.523 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -623.099229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.099229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.189112 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -167.627 Base-Backbone interact. energy: -2.191 local terms energy: -179.957680 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -865.279711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.279711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.615597 (E_RNA) where: Base-Base interactions energy: -623.957 where: short stacking energy: -258.502 Base-Backbone interact. energy: -0.943 local terms energy: -242.715162 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 2.336 (S_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: 248 Temperature: 0.964286 Total energy: -849.953317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.953317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.198691 (E_RNA) where: Base-Base interactions energy: -592.535 where: short stacking energy: -243.147 Base-Backbone interact. energy: -0.433 local terms energy: -257.231142 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -74.788 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: 6 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -807.740461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.740461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.149901 (E_RNA) where: Base-Base interactions energy: -574.443 where: short stacking energy: -213.532 Base-Backbone interact. energy: -0.492 local terms energy: -233.214739 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -771.206123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.206123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.766230 (E_RNA) where: Base-Base interactions energy: -561.216 where: short stacking energy: -227.707 Base-Backbone interact. energy: -1.058 local terms energy: -209.491976 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -55.115 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -793.608922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.608922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.310531 (E_RNA) where: Base-Base interactions energy: -545.759 where: short stacking energy: -230.556 Base-Backbone interact. energy: -0.069 local terms energy: -248.482620 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -59.705 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -712.503120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.503120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.813847 (E_RNA) where: Base-Base interactions energy: -503.844 where: short stacking energy: -196.305 Base-Backbone interact. energy: 0.038 local terms energy: -209.008162 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -48.649 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: 1 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -659.569574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.569574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.100033 (E_RNA) where: Base-Base interactions energy: -473.341 where: short stacking energy: -187.891 Base-Backbone interact. energy: 0.874 local terms energy: -187.633224 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -39.424 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -625.951264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.951264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.909412 (E_RNA) where: Base-Base interactions energy: -456.908 where: short stacking energy: -175.980 Base-Backbone interact. energy: -1.270 local terms energy: -169.731811 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.958 (S_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: 249 Temperature: 0.900000 Total energy: -860.416328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.381032 (E_RNA) where: Base-Base interactions energy: -623.026 where: short stacking energy: -258.385 Base-Backbone interact. energy: -1.030 local terms energy: -239.325135 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -832.820198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.820198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.965447 (E_RNA) where: Base-Base interactions energy: -605.080 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.162 local terms energy: -227.723211 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -58.332 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: 4 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -858.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.015271 (E_RNA) where: Base-Base interactions energy: -601.945 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.182 local terms energy: -256.888652 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -75.385 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -770.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.573891 (E_RNA) where: Base-Base interactions energy: -546.185 where: short stacking energy: -215.462 Base-Backbone interact. energy: -0.112 local terms energy: -224.277265 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -53.812 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -759.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.194464 (E_RNA) where: Base-Base interactions energy: -520.462 where: short stacking energy: -206.595 Base-Backbone interact. energy: -1.132 local terms energy: -238.601141 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -715.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.299862 (E_RNA) where: Base-Base interactions energy: -519.308 where: short stacking energy: -201.344 Base-Backbone interact. energy: -0.032 local terms energy: -196.959533 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -689.868120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.868120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.950876 (E_RNA) where: Base-Base interactions energy: -477.008 where: short stacking energy: -190.889 Base-Backbone interact. energy: -0.076 local terms energy: -214.867320 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -613.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.677179 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.564 local terms energy: -188.953870 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -869.421868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.421868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.101779 (E_RNA) where: Base-Base interactions energy: -612.754 where: short stacking energy: -260.998 Base-Backbone interact. energy: -0.975 local terms energy: -259.372726 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -819.124034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.124034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.903096 (E_RNA) where: Base-Base interactions energy: -597.578 where: short stacking energy: -241.755 Base-Backbone interact. energy: -0.556 local terms energy: -221.768306 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -56.585 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -831.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.978657 (E_RNA) where: Base-Base interactions energy: -583.757 where: short stacking energy: -234.794 Base-Backbone interact. energy: -0.414 local terms energy: -247.807857 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -68.507 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: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -757.016108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.016108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.306080 (E_RNA) where: Base-Base interactions energy: -540.910 where: short stacking energy: -212.693 Base-Backbone interact. energy: -0.713 local terms energy: -215.682860 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -56.046 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -747.470851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.470851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.887213 (E_RNA) where: Base-Base interactions energy: -543.044 where: short stacking energy: -208.149 Base-Backbone interact. energy: -0.682 local terms energy: -204.161004 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -50.059 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -718.348745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.348745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.778500 (E_RNA) where: Base-Base interactions energy: -505.441 where: short stacking energy: -198.689 Base-Backbone interact. energy: -2.525 local terms energy: -210.812504 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -55.531 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: 1 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -618.557476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.557476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.254658 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -177.865 Base-Backbone interact. energy: -1.257 local terms energy: -182.583384 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 3.697 (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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -586.204292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047949 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -163.669 Base-Backbone interact. energy: -1.329 local terms energy: -185.302701 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 3.844 (S_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: -881.685080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.685080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.197665 (E_RNA) where: Base-Base interactions energy: -625.983 where: short stacking energy: -258.855 Base-Backbone interact. energy: -1.055 local terms energy: -258.159318 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: 3.513 (S_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: 251 Temperature: 0.964286 Total energy: -857.267852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.267852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.682828 (E_RNA) where: Base-Base interactions energy: -611.324 where: short stacking energy: -251.293 Base-Backbone interact. energy: 1.903 local terms energy: -248.261967 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -69.945 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: 6 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -809.799339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.799339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.073402 (E_RNA) where: Base-Base interactions energy: -580.300 where: short stacking energy: -234.323 Base-Backbone interact. energy: 0.938 local terms energy: -230.710453 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -58.917 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: 3 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -779.829468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.829468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.100777 (E_RNA) where: Base-Base interactions energy: -565.671 where: short stacking energy: -223.402 Base-Backbone interact. energy: 1.028 local terms energy: -215.458276 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -749.153089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.153089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.200390 (E_RNA) where: Base-Base interactions energy: -535.893 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.538 local terms energy: -213.769288 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -59.067 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -713.395209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.395209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.796602 (E_RNA) where: Base-Base interactions energy: -501.160 where: short stacking energy: -189.776 Base-Backbone interact. energy: 1.883 local terms energy: -214.518787 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -631.677023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.677023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.941153 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -180.242 Base-Backbone interact. energy: -3.673 local terms energy: -170.107391 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -38.111 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -618.364564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.364564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.193177 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -162.275 Base-Backbone interact. energy: 0.044 local terms energy: -177.385186 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.829 (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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -872.205677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.205677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.486275 (E_RNA) where: Base-Base interactions energy: -621.157 where: short stacking energy: -248.854 Base-Backbone interact. energy: -0.559 local terms energy: -250.769985 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -863.612577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.612577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.479458 (E_RNA) where: Base-Base interactions energy: -602.467 where: short stacking energy: -241.261 Base-Backbone interact. energy: -0.523 local terms energy: -264.489478 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 3.867 (S_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: 252 Temperature: 1.028571 Total energy: -805.782578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.782578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.138598 (E_RNA) where: Base-Base interactions energy: -587.417 where: short stacking energy: -238.377 Base-Backbone interact. energy: -1.654 local terms energy: -217.067320 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -58.797 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: 3 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -763.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.342578 (E_RNA) where: Base-Base interactions energy: -551.280 where: short stacking energy: -209.305 Base-Backbone interact. energy: -0.350 local terms energy: -211.712003 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -755.811047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.811047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.250439 (E_RNA) where: Base-Base interactions energy: -533.164 where: short stacking energy: -220.845 Base-Backbone interact. energy: -0.369 local terms energy: -222.716913 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.845 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -721.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.322036 (E_RNA) where: Base-Base interactions energy: -533.127 where: short stacking energy: -194.526 Base-Backbone interact. energy: -1.421 local terms energy: -187.773978 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -633.402009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.402009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.408664 (E_RNA) where: Base-Base interactions energy: -453.956 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.432 local terms energy: -181.021242 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -643.297049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.757390 (E_RNA) where: Base-Base interactions energy: -476.432 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.370 local terms energy: -166.955587 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.083 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -872.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.681662 (E_RNA) where: Base-Base interactions energy: -612.671 where: short stacking energy: -249.004 Base-Backbone interact. energy: -0.581 local terms energy: -259.429567 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -807.330575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.330575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.555123 (E_RNA) where: Base-Base interactions energy: -580.860 where: short stacking energy: -240.720 Base-Backbone interact. energy: -1.065 local terms energy: -225.630291 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -833.289892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.289892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.222373 (E_RNA) where: Base-Base interactions energy: -609.097 where: short stacking energy: -240.055 Base-Backbone interact. energy: -1.517 local terms energy: -225.608065 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 2.932 (S_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: 253 Temperature: 1.092857 Total energy: -768.745901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.309543 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -218.582 Base-Backbone interact. energy: 1.328 local terms energy: -227.978119 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -61.737 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: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -758.023534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.023534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.520652 (E_RNA) where: Base-Base interactions energy: -534.680 where: short stacking energy: -202.909 Base-Backbone interact. energy: 0.672 local terms energy: -224.511929 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -58.082 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -719.547597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858142 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -192.216 Base-Backbone interact. energy: -1.105 local terms energy: -209.055781 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -45.646 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: 7 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -631.856159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.856159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.432586 (E_RNA) where: Base-Base interactions energy: -454.246 where: short stacking energy: -169.186 Base-Backbone interact. energy: 6.505 local terms energy: -187.691838 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 3.576 (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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -694.848453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.848453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.375980 (E_RNA) where: Base-Base interactions energy: -498.996 where: short stacking energy: -202.660 Base-Backbone interact. energy: -0.445 local terms energy: -195.935650 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -879.622157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.622157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.932340 (E_RNA) where: Base-Base interactions energy: -623.102 where: short stacking energy: -263.336 Base-Backbone interact. energy: -1.230 local terms energy: -255.600434 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -73.189 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -832.024325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.024325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.551978 (E_RNA) where: Base-Base interactions energy: -587.245 where: short stacking energy: -243.271 Base-Backbone interact. energy: -0.897 local terms energy: -244.410443 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -62.684 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -824.939293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.939293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.650440 (E_RNA) where: Base-Base interactions energy: -597.574 where: short stacking energy: -236.057 Base-Backbone interact. energy: 1.648 local terms energy: -232.724332 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 3.711 (S_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: 254 Temperature: 1.092857 Total energy: -796.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.050514 (E_RNA) where: Base-Base interactions energy: -562.750 where: short stacking energy: -231.931 Base-Backbone interact. energy: 0.520 local terms energy: -234.820416 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -62.786 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -736.860916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.860916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.528375 (E_RNA) where: Base-Base interactions energy: -513.897 where: short stacking energy: -201.753 Base-Backbone interact. energy: -0.330 local terms energy: -223.301458 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -705.760002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.760002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.718688 (E_RNA) where: Base-Base interactions energy: -509.440 where: short stacking energy: -199.885 Base-Backbone interact. energy: -1.469 local terms energy: -195.809554 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.959 (S_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: 254 Temperature: 1.285714 Total energy: -684.814294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.531955 (E_RNA) where: Base-Base interactions energy: -481.668 where: short stacking energy: -196.046 Base-Backbone interact. energy: -0.701 local terms energy: -203.162796 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -45.540 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -609.873071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655469 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -158.369 Base-Backbone interact. energy: 0.060 local terms energy: -186.768298 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.782 (S_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: 255 Temperature: 0.900000 Total energy: -876.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.603853 (E_RNA) where: Base-Base interactions energy: -624.880 where: short stacking energy: -253.408 Base-Backbone interact. energy: -0.901 local terms energy: -250.822729 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -852.153430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.153430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.639786 (E_RNA) where: Base-Base interactions energy: -618.006 where: short stacking energy: -250.340 Base-Backbone interact. energy: -0.722 local terms energy: -236.912333 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -827.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.642519 (E_RNA) where: Base-Base interactions energy: -589.761 where: short stacking energy: -249.066 Base-Backbone interact. energy: 0.798 local terms energy: -238.679670 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -63.140 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: 8 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -789.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.573957 (E_RNA) where: Base-Base interactions energy: -561.194 where: short stacking energy: -224.253 Base-Backbone interact. energy: -1.483 local terms energy: -226.897694 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -60.749 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: 3 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -740.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.648837 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.235 local terms energy: -222.345909 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -55.292 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -702.132695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.132695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.655673 (E_RNA) where: Base-Base interactions energy: -502.110 where: short stacking energy: -200.942 Base-Backbone interact. energy: -1.061 local terms energy: -199.485179 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -43.994 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -707.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.938746 (E_RNA) where: Base-Base interactions energy: -522.859 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.781 local terms energy: -184.297962 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -615.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.268594 (E_RNA) where: Base-Base interactions energy: -449.841 where: short stacking energy: -180.426 Base-Backbone interact. energy: -1.651 local terms energy: -165.776488 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -43.020 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -886.451387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.451387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.742490 (E_RNA) where: Base-Base interactions energy: -657.070 where: short stacking energy: -261.549 Base-Backbone interact. energy: -1.100 local terms energy: -231.572287 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -859.800392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.800392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.014007 (E_RNA) where: Base-Base interactions energy: -619.720 where: short stacking energy: -252.222 Base-Backbone interact. energy: -0.497 local terms energy: -239.796732 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -72.630 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: 6 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -809.927340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.927340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.274228 (E_RNA) where: Base-Base interactions energy: -577.758 where: short stacking energy: -220.611 Base-Backbone interact. energy: -0.680 local terms energy: -231.836733 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -774.458731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.458731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.160775 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -214.746 Base-Backbone interact. energy: -1.555 local terms energy: -233.107340 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -50.964 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -715.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.062959 (E_RNA) where: Base-Base interactions energy: -520.663 where: short stacking energy: -205.479 Base-Backbone interact. energy: -0.960 local terms energy: -194.440496 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.112 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -728.303318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.303318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.510898 (E_RNA) where: Base-Base interactions energy: -509.876 where: short stacking energy: -201.811 Base-Backbone interact. energy: -0.100 local terms energy: -218.535616 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -688.010939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.010939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.869583 (E_RNA) where: Base-Base interactions energy: -505.150 where: short stacking energy: -195.578 Base-Backbone interact. energy: 3.200 local terms energy: -186.919629 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -635.221066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.221066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.094563 (E_RNA) where: Base-Base interactions energy: -468.068 where: short stacking energy: -176.750 Base-Backbone interact. energy: 0.521 local terms energy: -168.547761 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -880.183710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.148190 (E_RNA) where: Base-Base interactions energy: -616.841 where: short stacking energy: -253.801 Base-Backbone interact. energy: -0.712 local terms energy: -266.595105 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: 3.964 (S_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: 257 Temperature: 0.964286 Total energy: -849.305399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.305399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.657071 (E_RNA) where: Base-Base interactions energy: -591.845 where: short stacking energy: -237.074 Base-Backbone interact. energy: -0.215 local terms energy: -257.597410 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -787.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.777686 (E_RNA) where: Base-Base interactions energy: -573.798 where: short stacking energy: -228.303 Base-Backbone interact. energy: -0.679 local terms energy: -213.300858 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -53.157 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: 8 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -794.736010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.736010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.271958 (E_RNA) where: Base-Base interactions energy: -574.809 where: short stacking energy: -236.120 Base-Backbone interact. energy: -1.247 local terms energy: -219.215968 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -61.670 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: 1 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -748.152051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.152051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.843876 (E_RNA) where: Base-Base interactions energy: -528.713 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.131 local terms energy: -219.999814 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -60.283 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -709.405669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.405669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804299 (E_RNA) where: Base-Base interactions energy: -510.255 where: short stacking energy: -201.402 Base-Backbone interact. energy: -0.288 local terms energy: -199.261249 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -689.173353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.173353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.858652 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -190.017 Base-Backbone interact. energy: -0.041 local terms energy: -202.223827 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -608.308577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034098 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -164.337 Base-Backbone interact. energy: 0.812 local terms energy: -171.772253 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 2.726 (S_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: 258 Temperature: 0.900000 Total energy: -888.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.066854 (E_RNA) where: Base-Base interactions energy: -635.268 where: short stacking energy: -264.588 Base-Backbone interact. energy: -0.490 local terms energy: -257.308728 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: 4.376 (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: 4 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -858.459130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.721993 (E_RNA) where: Base-Base interactions energy: -604.386 where: short stacking energy: -244.398 Base-Backbone interact. energy: -0.361 local terms energy: -253.975019 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -794.448643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.652220 (E_RNA) where: Base-Base interactions energy: -577.003 where: short stacking energy: -229.219 Base-Backbone interact. energy: -0.714 local terms energy: -216.934855 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -57.868 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: 8 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -778.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.143270 (E_RNA) where: Base-Base interactions energy: -552.682 where: short stacking energy: -228.683 Base-Backbone interact. energy: -1.588 local terms energy: -224.873183 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -61.159 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -735.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.212124 (E_RNA) where: Base-Base interactions energy: -529.037 where: short stacking energy: -221.401 Base-Backbone interact. energy: -0.061 local terms energy: -207.114999 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -47.639 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: 3 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -717.555140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.555140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.027136 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -213.736 Base-Backbone interact. energy: 1.623 local terms energy: -207.451776 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -45.833 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -693.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.258353 (E_RNA) where: Base-Base interactions energy: -494.546 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.522 local terms energy: -202.190258 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -624.103020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.103020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.433480 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -166.593 Base-Backbone interact. energy: 0.803 local terms energy: -186.274239 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.330 (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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -887.584238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.584238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.883126 (E_RNA) where: Base-Base interactions energy: -632.762 where: short stacking energy: -263.235 Base-Backbone interact. energy: -0.912 local terms energy: -258.209204 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -826.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.634763 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -236.316 Base-Backbone interact. energy: -1.371 local terms energy: -237.990689 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -63.339 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: 4 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -831.891979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.891979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.599754 (E_RNA) where: Base-Base interactions energy: -588.559 where: short stacking energy: -244.941 Base-Backbone interact. energy: -1.015 local terms energy: -243.026059 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -790.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.172325 (E_RNA) where: Base-Base interactions energy: -563.087 where: short stacking energy: -234.006 Base-Backbone interact. energy: -1.205 local terms energy: -226.879908 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -58.496 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: 1 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -718.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.363600 (E_RNA) where: Base-Base interactions energy: -511.054 where: short stacking energy: -207.272 Base-Backbone interact. energy: -1.300 local terms energy: -206.009441 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -57.163 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -738.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.400959 (E_RNA) where: Base-Base interactions energy: -524.349 where: short stacking energy: -212.831 Base-Backbone interact. energy: 1.526 local terms energy: -216.578100 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -716.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.091576 (E_RNA) where: Base-Base interactions energy: -510.635 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.251 local terms energy: -206.205453 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.226 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -619.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.153957 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.106 local terms energy: -178.014463 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.554 (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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -879.518808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.837598 (E_RNA) where: Base-Base interactions energy: -628.605 where: short stacking energy: -256.129 Base-Backbone interact. energy: -0.827 local terms energy: -253.404961 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -825.661731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.661731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099123 (E_RNA) where: Base-Base interactions energy: -589.960 where: short stacking energy: -240.635 Base-Backbone interact. energy: -0.619 local terms energy: -235.520420 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -816.751802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.751802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.178573 (E_RNA) where: Base-Base interactions energy: -588.880 where: short stacking energy: -242.678 Base-Backbone interact. energy: 0.113 local terms energy: -228.410926 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -67.687 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: 8 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -768.613427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.480506 (E_RNA) where: Base-Base interactions energy: -547.554 where: short stacking energy: -217.872 Base-Backbone interact. energy: 0.456 local terms energy: -222.382469 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -754.114851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.114851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.645331 (E_RNA) where: Base-Base interactions energy: -542.422 where: short stacking energy: -224.442 Base-Backbone interact. energy: 2.094 local terms energy: -214.317487 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -709.581247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.123580 (E_RNA) where: Base-Base interactions energy: -504.122 where: short stacking energy: -198.285 Base-Backbone interact. energy: -1.515 local terms energy: -204.486665 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.250 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -699.166737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.166737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.412015 (E_RNA) where: Base-Base interactions energy: -497.788 where: short stacking energy: -198.386 Base-Backbone interact. energy: 1.311 local terms energy: -202.935335 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -42.493 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -609.350041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.350041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854786 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -159.113 Base-Backbone interact. energy: 4.460 local terms energy: -178.478677 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 1.505 (S_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: -877.730747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.730747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.514459 (E_RNA) where: Base-Base interactions energy: -623.684 where: short stacking energy: -259.815 Base-Backbone interact. energy: -1.363 local terms energy: -256.468156 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: 3.784 (S_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: 261 Temperature: 0.964286 Total energy: -849.120755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.120755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.465731 (E_RNA) where: Base-Base interactions energy: -604.333 where: short stacking energy: -252.516 Base-Backbone interact. energy: -0.899 local terms energy: -244.233438 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -76.127 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -804.277445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.277445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.436808 (E_RNA) where: Base-Base interactions energy: -577.655 where: short stacking energy: -228.676 Base-Backbone interact. energy: -0.132 local terms energy: -226.650465 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -765.496873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.496873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.052367 (E_RNA) where: Base-Base interactions energy: -534.902 where: short stacking energy: -232.911 Base-Backbone interact. energy: 2.007 local terms energy: -233.157572 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -64.844 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -767.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.350112 (E_RNA) where: Base-Base interactions energy: -552.085 where: short stacking energy: -224.457 Base-Backbone interact. energy: -2.011 local terms energy: -214.253897 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -59.573 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -715.518858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.945760 (E_RNA) where: Base-Base interactions energy: -515.644 where: short stacking energy: -195.306 Base-Backbone interact. energy: -0.629 local terms energy: -199.672931 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -44.163 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: 1 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -686.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.927312 (E_RNA) where: Base-Base interactions energy: -508.959 where: short stacking energy: -188.722 Base-Backbone interact. energy: 0.133 local terms energy: -178.101652 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -626.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.128298 (E_RNA) where: Base-Base interactions energy: -449.615 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.238 local terms energy: -179.275427 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -876.993627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.253069 (E_RNA) where: Base-Base interactions energy: -631.553 where: short stacking energy: -265.661 Base-Backbone interact. energy: -0.797 local terms energy: -248.903133 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -848.430105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.430105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.739296 (E_RNA) where: Base-Base interactions energy: -609.296 where: short stacking energy: -252.400 Base-Backbone interact. energy: 2.117 local terms energy: -241.560702 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -796.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.292982 (E_RNA) where: Base-Base interactions energy: -575.205 where: short stacking energy: -247.503 Base-Backbone interact. energy: -1.174 local terms energy: -219.913042 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -789.438447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.438447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.704478 (E_RNA) where: Base-Base interactions energy: -564.264 where: short stacking energy: -225.436 Base-Backbone interact. energy: 0.638 local terms energy: -226.078567 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -61.121 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: 8 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -759.515483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.515483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.714672 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -202.848 Base-Backbone interact. energy: -0.746 local terms energy: -215.580552 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -56.515 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: 5 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -727.317736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.317736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.629381 (E_RNA) where: Base-Base interactions energy: -524.405 where: short stacking energy: -211.576 Base-Backbone interact. energy: -1.783 local terms energy: -201.441374 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -679.212429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.691357 (E_RNA) where: Base-Base interactions energy: -495.090 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.882 local terms energy: -183.719226 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -613.137502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.231034 (E_RNA) where: Base-Base interactions energy: -451.558 where: short stacking energy: -177.327 Base-Backbone interact. energy: 0.369 local terms energy: -163.041455 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -865.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.211471 (E_RNA) where: Base-Base interactions energy: -619.813 where: short stacking energy: -245.130 Base-Backbone interact. energy: -0.372 local terms energy: -249.026053 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 3.488 (S_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: 263 Temperature: 0.964286 Total energy: -863.368055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.368055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.620206 (E_RNA) where: Base-Base interactions energy: -611.720 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.389 local terms energy: -251.510891 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -788.832865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.832865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.167699 (E_RNA) where: Base-Base interactions energy: -551.316 where: short stacking energy: -220.761 Base-Backbone interact. energy: -0.034 local terms energy: -237.817933 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -62.107 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -793.822163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.822163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.064519 (E_RNA) where: Base-Base interactions energy: -562.141 where: short stacking energy: -228.089 Base-Backbone interact. energy: -0.461 local terms energy: -231.463002 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -753.902278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.237087 (E_RNA) where: Base-Base interactions energy: -549.184 where: short stacking energy: -225.654 Base-Backbone interact. energy: 0.533 local terms energy: -205.585452 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -61.315 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -727.167853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.167853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.725818 (E_RNA) where: Base-Base interactions energy: -535.971 where: short stacking energy: -197.828 Base-Backbone interact. energy: -0.502 local terms energy: -191.253449 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.408 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: 1 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -680.033661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.033661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.717601 (E_RNA) where: Base-Base interactions energy: -483.864 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.727 local terms energy: -196.127094 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -48.305 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -633.097699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.097699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.106386 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -179.380 Base-Backbone interact. energy: -2.417 local terms energy: -170.801289 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.009 (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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -869.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.811745 (E_RNA) where: Base-Base interactions energy: -605.415 where: short stacking energy: -251.159 Base-Backbone interact. energy: 0.453 local terms energy: -264.849708 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -845.423578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.423578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.878383 (E_RNA) where: Base-Base interactions energy: -605.709 where: short stacking energy: -240.472 Base-Backbone interact. energy: -1.099 local terms energy: -242.070592 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -797.080909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.080909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.299364 (E_RNA) where: Base-Base interactions energy: -562.079 where: short stacking energy: -226.833 Base-Backbone interact. energy: -0.353 local terms energy: -234.867458 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -782.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.143411 (E_RNA) where: Base-Base interactions energy: -546.518 where: short stacking energy: -231.255 Base-Backbone interact. energy: -0.292 local terms energy: -236.333835 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -739.315530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.315530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469705 (E_RNA) where: Base-Base interactions energy: -528.372 where: short stacking energy: -206.977 Base-Backbone interact. energy: -1.503 local terms energy: -209.595352 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -50.843 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: 5 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -724.111039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.111039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.506258 (E_RNA) where: Base-Base interactions energy: -518.600 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.181 local terms energy: -206.725539 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 1.395 (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: 264 Temperature: 1.285714 Total energy: -684.356407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.356407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.378075 (E_RNA) where: Base-Base interactions energy: -491.290 where: short stacking energy: -197.914 Base-Backbone interact. energy: -1.126 local terms energy: -192.961902 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.971 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -626.549712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.473267 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -167.904 Base-Backbone interact. energy: 3.129 local terms energy: -186.498551 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.924 (S_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: 265 Temperature: 0.900000 Total energy: -864.883333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.883333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.547361 (E_RNA) where: Base-Base interactions energy: -614.707 where: short stacking energy: -260.815 Base-Backbone interact. energy: -0.815 local terms energy: -250.025219 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -843.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.855374 (E_RNA) where: Base-Base interactions energy: -607.856 where: short stacking energy: -247.912 Base-Backbone interact. energy: 0.688 local terms energy: -239.686899 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 3.821 (S_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: 265 Temperature: 1.028571 Total energy: -799.349748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.349748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.183602 (E_RNA) where: Base-Base interactions energy: -569.361 where: short stacking energy: -233.720 Base-Backbone interact. energy: -0.934 local terms energy: -229.889269 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -57.399 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -764.539992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.539992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.856530 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -225.943 Base-Backbone interact. energy: -0.972 local terms energy: -208.943515 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -50.682 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -742.949382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.949382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.390922 (E_RNA) where: Base-Base interactions energy: -521.673 where: short stacking energy: -208.052 Base-Backbone interact. energy: 0.291 local terms energy: -222.008546 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -54.595 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: 5 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -708.237432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.237432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.553442 (E_RNA) where: Base-Base interactions energy: -501.095 where: short stacking energy: -201.617 Base-Backbone interact. energy: -0.301 local terms energy: -207.157415 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -49.087 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -678.266867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.266867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.715289 (E_RNA) where: Base-Base interactions energy: -489.337 where: short stacking energy: -190.976 Base-Backbone interact. energy: -1.344 local terms energy: -188.035194 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -624.791118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.791118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.228471 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -185.907 Base-Backbone interact. energy: 5.761 local terms energy: -169.516139 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 1.437 (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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -872.434264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.434264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.718975 (E_RNA) where: Base-Base interactions energy: -603.927 where: short stacking energy: -253.392 Base-Backbone interact. energy: -0.274 local terms energy: -268.517468 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -74.199 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: 2 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -840.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.563839 (E_RNA) where: Base-Base interactions energy: -595.515 where: short stacking energy: -227.936 Base-Backbone interact. energy: -0.916 local terms energy: -248.132899 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -802.704778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.704778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.099003 (E_RNA) where: Base-Base interactions energy: -574.523 where: short stacking energy: -244.869 Base-Backbone interact. energy: -0.231 local terms energy: -228.344486 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -732.665322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.665322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.139097 (E_RNA) where: Base-Base interactions energy: -513.945 where: short stacking energy: -199.500 Base-Backbone interact. energy: -0.255 local terms energy: -218.938554 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -47.435 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -708.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.205103 (E_RNA) where: Base-Base interactions energy: -517.070 where: short stacking energy: -207.439 Base-Backbone interact. energy: 1.020 local terms energy: -193.155374 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -43.358 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: 3 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -690.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.467357 (E_RNA) where: Base-Base interactions energy: -500.525 where: short stacking energy: -206.645 Base-Backbone interact. energy: 0.119 local terms energy: -191.061249 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -708.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.214064 (E_RNA) where: Base-Base interactions energy: -499.945 where: short stacking energy: -191.901 Base-Backbone interact. energy: -0.957 local terms energy: -208.312371 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -48.790 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -623.842754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.842754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.618898 (E_RNA) where: Base-Base interactions energy: -457.258 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.555 local terms energy: -171.805564 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -863.758243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.758243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.934122 (E_RNA) where: Base-Base interactions energy: -610.263 where: short stacking energy: -257.171 Base-Backbone interact. energy: -0.423 local terms energy: -253.248642 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -76.708 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: 2 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -853.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.063931 (E_RNA) where: Base-Base interactions energy: -612.906 where: short stacking energy: -244.162 Base-Backbone interact. energy: -0.975 local terms energy: -243.183256 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: 3.382 (S_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: 267 Temperature: 1.028571 Total energy: -781.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.784441 (E_RNA) where: Base-Base interactions energy: -569.911 where: short stacking energy: -222.882 Base-Backbone interact. energy: -1.101 local terms energy: -210.772518 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -60.674 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: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -746.494793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.494793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.975899 (E_RNA) where: Base-Base interactions energy: -533.943 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.916 local terms energy: -212.116973 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -51.396 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -730.998626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.998626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.311726 (E_RNA) where: Base-Base interactions energy: -525.482 where: short stacking energy: -192.956 Base-Backbone interact. energy: -1.122 local terms energy: -205.707658 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -719.225124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.225124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.624726 (E_RNA) where: Base-Base interactions energy: -509.599 where: short stacking energy: -200.991 Base-Backbone interact. energy: -0.632 local terms energy: -209.393580 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -688.344591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.344591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.814035 (E_RNA) where: Base-Base interactions energy: -501.666 where: short stacking energy: -200.056 Base-Backbone interact. energy: -0.327 local terms energy: -186.821007 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -586.859367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437451 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -170.300 Base-Backbone interact. energy: 0.411 local terms energy: -167.451072 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -849.828676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.828676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.907162 (E_RNA) where: Base-Base interactions energy: -618.797 where: short stacking energy: -237.638 Base-Backbone interact. energy: -1.632 local terms energy: -233.478547 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -858.311962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.311962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.753419 (E_RNA) where: Base-Base interactions energy: -596.468 where: short stacking energy: -243.557 Base-Backbone interact. energy: -1.490 local terms energy: -260.794590 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -70.108 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -748.670074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.670074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.434069 (E_RNA) where: Base-Base interactions energy: -535.098 where: short stacking energy: -216.363 Base-Backbone interact. energy: -0.108 local terms energy: -214.227823 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -791.000713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.000713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.443509 (E_RNA) where: Base-Base interactions energy: -558.563 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.720 local terms energy: -232.160946 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -61.945 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: 8 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -748.660075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.660075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.462789 (E_RNA) where: Base-Base interactions energy: -527.756 where: short stacking energy: -214.686 Base-Backbone interact. energy: 0.667 local terms energy: -222.374255 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -713.972762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.972762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.976238 (E_RNA) where: Base-Base interactions energy: -494.181 where: short stacking energy: -197.123 Base-Backbone interact. energy: -1.467 local terms energy: -219.329081 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -49.268 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -673.591949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.591949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.775914 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -181.496 Base-Backbone interact. energy: -0.654 local terms energy: -201.350175 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 1.184 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -590.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.588372 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -157.231 Base-Backbone interact. energy: 0.162 local terms energy: -176.958261 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -845.518157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.518157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.293336 (E_RNA) where: Base-Base interactions energy: -614.195 where: short stacking energy: -229.913 Base-Backbone interact. energy: -1.741 local terms energy: -233.356623 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 3.775 (S_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: 269 Temperature: 0.964286 Total energy: -843.664271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.664271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.020344 (E_RNA) where: Base-Base interactions energy: -598.672 where: short stacking energy: -252.130 Base-Backbone interact. energy: -0.674 local terms energy: -244.674729 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -68.462 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -783.886690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.886690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.036164 (E_RNA) where: Base-Base interactions energy: -552.710 where: short stacking energy: -220.423 Base-Backbone interact. energy: -0.565 local terms energy: -230.761485 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -59.892 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: 8 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -772.656053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.656053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.125186 (E_RNA) where: Base-Base interactions energy: -548.548 where: short stacking energy: -220.236 Base-Backbone interact. energy: -0.822 local terms energy: -223.755096 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -60.241 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -765.878073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.878073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.207033 (E_RNA) where: Base-Base interactions energy: -545.353 where: short stacking energy: -220.036 Base-Backbone interact. energy: 0.075 local terms energy: -220.928780 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -743.915265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.915265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.389820 (E_RNA) where: Base-Base interactions energy: -527.023 where: short stacking energy: -213.359 Base-Backbone interact. energy: -1.019 local terms energy: -216.348401 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -656.565325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.565325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.208146 (E_RNA) where: Base-Base interactions energy: -472.066 where: short stacking energy: -196.086 Base-Backbone interact. energy: -0.245 local terms energy: -185.897262 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 1.643 (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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -626.135426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.630752 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -172.109 Base-Backbone interact. energy: -1.458 local terms energy: -188.201957 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 1.495 (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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -841.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.315887 (E_RNA) where: Base-Base interactions energy: -596.503 where: short stacking energy: -250.390 Base-Backbone interact. energy: -0.161 local terms energy: -244.651785 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -67.310 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: 2 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -851.401092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.401092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.928931 (E_RNA) where: Base-Base interactions energy: -595.852 where: short stacking energy: -231.178 Base-Backbone interact. energy: -0.522 local terms energy: -259.554991 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -69.254 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: 5 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -770.577236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.577236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.305027 (E_RNA) where: Base-Base interactions energy: -539.762 where: short stacking energy: -209.569 Base-Backbone interact. energy: -1.410 local terms energy: -230.132400 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -783.593356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.593356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.738052 (E_RNA) where: Base-Base interactions energy: -548.354 where: short stacking energy: -217.583 Base-Backbone interact. energy: -0.223 local terms energy: -235.160969 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -62.802 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: 6 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -758.690424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.690424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.119026 (E_RNA) where: Base-Base interactions energy: -551.791 where: short stacking energy: -211.887 Base-Backbone interact. energy: -0.729 local terms energy: -206.598890 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -718.969733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.969733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.186988 (E_RNA) where: Base-Base interactions energy: -525.711 where: short stacking energy: -213.764 Base-Backbone interact. energy: 1.591 local terms energy: -195.066954 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -54.306 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: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -699.386340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.386340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.671951 (E_RNA) where: Base-Base interactions energy: -513.736 where: short stacking energy: -212.820 Base-Backbone interact. energy: 0.467 local terms energy: -186.402900 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -619.431608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.431608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.581645 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -168.151 Base-Backbone interact. energy: -2.382 local terms energy: -167.374542 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -847.995730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.995730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.229666 (E_RNA) where: Base-Base interactions energy: -609.549 where: short stacking energy: -243.321 Base-Backbone interact. energy: -1.301 local terms energy: -237.378882 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -64.218 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: 2 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -834.614395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.614395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.029492 (E_RNA) where: Base-Base interactions energy: -593.232 where: short stacking energy: -236.764 Base-Backbone interact. energy: -0.997 local terms energy: -243.800874 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 3.415 (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: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -799.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.069865 (E_RNA) where: Base-Base interactions energy: -574.632 where: short stacking energy: -226.384 Base-Backbone interact. energy: -0.181 local terms energy: -225.256790 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -60.416 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: 6 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -800.827973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.827973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.970204 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -219.429 Base-Backbone interact. energy: -0.147 local terms energy: -220.472737 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -61.907 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: 8 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -726.808039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.808039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.485186 (E_RNA) where: Base-Base interactions energy: -513.743 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.753 local terms energy: -212.989387 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -704.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743122 (E_RNA) where: Base-Base interactions energy: -490.050 where: short stacking energy: -192.865 Base-Backbone interact. energy: 1.323 local terms energy: -217.016463 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -675.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.334011 (E_RNA) where: Base-Base interactions energy: -480.472 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.579 local terms energy: -197.283468 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -630.881518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.881518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.869483 (E_RNA) where: Base-Base interactions energy: -465.636 where: short stacking energy: -178.505 Base-Backbone interact. energy: -0.592 local terms energy: -165.641277 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.988 (S_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: 272 Temperature: 0.900000 Total energy: -868.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.284334 (E_RNA) where: Base-Base interactions energy: -610.377 where: short stacking energy: -237.649 Base-Backbone interact. energy: -0.593 local terms energy: -261.314283 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 3.652 (S_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: 272 Temperature: 0.964286 Total energy: -824.927770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.440057 (E_RNA) where: Base-Base interactions energy: -591.847 where: short stacking energy: -242.414 Base-Backbone interact. energy: -0.294 local terms energy: -233.299593 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -62.216 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: 5 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -772.793061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.793061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.920916 (E_RNA) where: Base-Base interactions energy: -550.041 where: short stacking energy: -215.754 Base-Backbone interact. energy: -0.552 local terms energy: -222.328091 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -767.091851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.091851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.643263 (E_RNA) where: Base-Base interactions energy: -547.707 where: short stacking energy: -224.127 Base-Backbone interact. energy: -0.325 local terms energy: -219.611383 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -55.057 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -742.637788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.637788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.989818 (E_RNA) where: Base-Base interactions energy: -536.876 where: short stacking energy: -218.962 Base-Backbone interact. energy: 0.822 local terms energy: -206.935701 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -56.067 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: 1 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -669.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.689558 (E_RNA) where: Base-Base interactions energy: -479.083 where: short stacking energy: -190.303 Base-Backbone interact. energy: 1.962 local terms energy: -192.568677 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.820 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: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -682.977838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.977838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.181763 (E_RNA) where: Base-Base interactions energy: -501.888 where: short stacking energy: -181.276 Base-Backbone interact. energy: 0.683 local terms energy: -181.976526 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -628.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.657464 (E_RNA) where: Base-Base interactions energy: -452.235 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.622 local terms energy: -179.801278 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -882.507972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.507972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.630980 (E_RNA) where: Base-Base interactions energy: -615.735 where: short stacking energy: -257.418 Base-Backbone interact. energy: -1.408 local terms energy: -269.488161 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -825.121922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.121922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.298598 (E_RNA) where: Base-Base interactions energy: -586.607 where: short stacking energy: -225.537 Base-Backbone interact. energy: 0.818 local terms energy: -239.510330 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -776.974889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.974889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.601890 (E_RNA) where: Base-Base interactions energy: -550.951 where: short stacking energy: -221.348 Base-Backbone interact. energy: -0.401 local terms energy: -226.249377 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -58.722 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -784.484073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.484073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.877238 (E_RNA) where: Base-Base interactions energy: -561.066 where: short stacking energy: -220.591 Base-Backbone interact. energy: 0.584 local terms energy: -224.394902 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -720.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.249323 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -206.431 Base-Backbone interact. energy: -0.824 local terms energy: -200.776933 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -49.001 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: 1 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -692.478335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.478335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.870778 (E_RNA) where: Base-Base interactions energy: -496.518 where: short stacking energy: -191.168 Base-Backbone interact. energy: 0.010 local terms energy: -196.363097 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -46.421 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: 3 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -694.140860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.140860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.520142 (E_RNA) where: Base-Base interactions energy: -511.605 where: short stacking energy: -209.063 Base-Backbone interact. energy: -1.574 local terms energy: -181.341817 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -607.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.188057 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -169.752 Base-Backbone interact. energy: 1.251 local terms energy: -180.973451 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -882.377104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.377104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.058320 (E_RNA) where: Base-Base interactions energy: -614.208 where: short stacking energy: -251.760 Base-Backbone interact. energy: -0.892 local terms energy: -271.958932 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 4.681 (S_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: 274 Temperature: 0.964286 Total energy: -817.494058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.494058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.652727 (E_RNA) where: Base-Base interactions energy: -575.807 where: short stacking energy: -229.450 Base-Backbone interact. energy: 1.226 local terms energy: -243.071518 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -775.573823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.573823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.929778 (E_RNA) where: Base-Base interactions energy: -550.389 where: short stacking energy: -214.622 Base-Backbone interact. energy: -0.726 local terms energy: -224.814029 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -54.516 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: 6 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -760.716765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.716765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.563816 (E_RNA) where: Base-Base interactions energy: -545.068 where: short stacking energy: -212.489 Base-Backbone interact. energy: -2.547 local terms energy: -213.949056 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -713.859229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.198669 (E_RNA) where: Base-Base interactions energy: -511.448 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.231 local terms energy: -202.519415 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -54.751 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: 274 Temperature: 1.221429 Total energy: -684.831918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.831918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.350918 (E_RNA) where: Base-Base interactions energy: -490.965 where: short stacking energy: -188.754 Base-Backbone interact. energy: -0.555 local terms energy: -193.831105 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -629.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.632480 (E_RNA) where: Base-Base interactions energy: -462.432 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.595 local terms energy: -167.605386 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -43.681 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -657.828857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.828857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.503107 (E_RNA) where: Base-Base interactions energy: -484.160 where: short stacking energy: -186.710 Base-Backbone interact. energy: -0.176 local terms energy: -174.166834 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -866.892718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.892718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.223044 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -254.969 Base-Backbone interact. energy: -2.083 local terms energy: -250.714868 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 4.330 (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: 4 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -804.151645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.151645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.792440 (E_RNA) where: Base-Base interactions energy: -574.623 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.216 local terms energy: -229.953808 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -774.307176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.307176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.524927 (E_RNA) where: Base-Base interactions energy: -552.484 where: short stacking energy: -221.152 Base-Backbone interact. energy: -0.714 local terms energy: -221.326715 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -744.414157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.414157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.537336 (E_RNA) where: Base-Base interactions energy: -535.875 where: short stacking energy: -215.594 Base-Backbone interact. energy: -0.326 local terms energy: -208.335685 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -51.370 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: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -752.840607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.840607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.998824 (E_RNA) where: Base-Base interactions energy: -542.633 where: short stacking energy: -207.849 Base-Backbone interact. energy: -0.560 local terms energy: -209.805776 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -47.468 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: 7 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -666.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171032 (E_RNA) where: Base-Base interactions energy: -488.215 where: short stacking energy: -197.672 Base-Backbone interact. energy: 1.134 local terms energy: -180.089559 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -663.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.069285 (E_RNA) where: Base-Base interactions energy: -492.189 where: short stacking energy: -193.102 Base-Backbone interact. energy: -0.334 local terms energy: -171.546093 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -678.275504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.802411 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -183.332 Base-Backbone interact. energy: -1.299 local terms energy: -189.713236 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.985 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -879.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.003006 (E_RNA) where: Base-Base interactions energy: -610.659 where: short stacking energy: -246.706 Base-Backbone interact. energy: -0.076 local terms energy: -273.267959 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -840.400236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.400236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.575851 (E_RNA) where: Base-Base interactions energy: -588.739 where: short stacking energy: -240.662 Base-Backbone interact. energy: -2.419 local terms energy: -249.418143 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -68.909 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: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -780.291628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.291628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.595773 (E_RNA) where: Base-Base interactions energy: -549.887 where: short stacking energy: -222.625 Base-Backbone interact. energy: -1.075 local terms energy: -229.633421 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -774.023774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.023774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.347222 (E_RNA) where: Base-Base interactions energy: -548.089 where: short stacking energy: -219.012 Base-Backbone interact. energy: -1.386 local terms energy: -224.871588 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -758.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.280241 (E_RNA) where: Base-Base interactions energy: -549.491 where: short stacking energy: -223.084 Base-Backbone interact. energy: -0.404 local terms energy: -209.384932 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -52.290 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -699.449871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.823468 (E_RNA) where: Base-Base interactions energy: -501.160 where: short stacking energy: -193.541 Base-Backbone interact. energy: -1.752 local terms energy: -197.910863 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -701.754934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.754934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.928954 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -198.446 Base-Backbone interact. energy: -0.247 local terms energy: -198.450142 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.905 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: 276 Temperature: 1.350000 Total energy: -643.379602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.175808 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -173.540 Base-Backbone interact. energy: 0.670 local terms energy: -200.206933 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -42.330 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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -867.763676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.763676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.375286 (E_RNA) where: Base-Base interactions energy: -612.921 where: short stacking energy: -245.437 Base-Backbone interact. energy: -1.709 local terms energy: -256.745423 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 3.612 (S_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: 277 Temperature: 0.964286 Total energy: -837.108158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.108158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.291074 (E_RNA) where: Base-Base interactions energy: -597.726 where: short stacking energy: -244.568 Base-Backbone interact. energy: -1.185 local terms energy: -238.379172 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -799.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.932226 (E_RNA) where: Base-Base interactions energy: -560.005 where: short stacking energy: -232.418 Base-Backbone interact. energy: -0.815 local terms energy: -239.111541 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -64.001 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: 6 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -788.069481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.069481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.402674 (E_RNA) where: Base-Base interactions energy: -577.276 where: short stacking energy: -233.709 Base-Backbone interact. energy: -1.137 local terms energy: -209.990024 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -60.932 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: 5 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -747.479479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.479479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.596641 (E_RNA) where: Base-Base interactions energy: -543.587 where: short stacking energy: -205.412 Base-Backbone interact. energy: -1.531 local terms energy: -202.478463 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -53.853 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: 3 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -708.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.978183 (E_RNA) where: Base-Base interactions energy: -498.864 where: short stacking energy: -209.772 Base-Backbone interact. energy: 0.322 local terms energy: -210.436356 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -684.247749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.247749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.099884 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -189.979 Base-Backbone interact. energy: 3.713 local terms energy: -201.142581 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -48.059 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -639.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.195510 (E_RNA) where: Base-Base interactions energy: -461.164 where: short stacking energy: -176.555 Base-Backbone interact. energy: -1.012 local terms energy: -178.019439 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.106 (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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -858.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.757428 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -248.732 Base-Backbone interact. energy: 0.507 local terms energy: -261.640022 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -67.963 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: 2 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -861.754163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.754163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.602444 (E_RNA) where: Base-Base interactions energy: -616.689 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.756 local terms energy: -247.157145 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 2.848 (S_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: 278 Temperature: 1.028571 Total energy: -799.069883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.865318 (E_RNA) where: Base-Base interactions energy: -589.620 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.405 local terms energy: -209.839766 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -55.118 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -775.204282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.204282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.560400 (E_RNA) where: Base-Base interactions energy: -553.305 where: short stacking energy: -232.956 Base-Backbone interact. energy: 1.182 local terms energy: -223.437914 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -62.727 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -766.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.117344 (E_RNA) where: Base-Base interactions energy: -546.384 where: short stacking energy: -214.196 Base-Backbone interact. energy: -0.398 local terms energy: -220.335313 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -62.341 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: 3 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -725.299505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751941 (E_RNA) where: Base-Base interactions energy: -516.305 where: short stacking energy: -212.889 Base-Backbone interact. energy: 3.143 local terms energy: -212.590446 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -57.015 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -662.128124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.128124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.491585 (E_RNA) where: Base-Base interactions energy: -469.792 where: short stacking energy: -188.020 Base-Backbone interact. energy: 0.548 local terms energy: -194.247594 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -638.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.888586 (E_RNA) where: Base-Base interactions energy: -454.780 where: short stacking energy: -169.519 Base-Backbone interact. energy: -1.015 local terms energy: -184.093405 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 1.212 (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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -854.384440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.384440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.934204 (E_RNA) where: Base-Base interactions energy: -600.429 where: short stacking energy: -242.325 Base-Backbone interact. energy: -0.516 local terms energy: -253.989262 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -847.970372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.970372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.171634 (E_RNA) where: Base-Base interactions energy: -614.029 where: short stacking energy: -240.788 Base-Backbone interact. energy: -1.128 local terms energy: -237.014331 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -813.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.938783 (E_RNA) where: Base-Base interactions energy: -582.994 where: short stacking energy: -229.944 Base-Backbone interact. energy: -0.187 local terms energy: -230.757031 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -775.394334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.394334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.111732 (E_RNA) where: Base-Base interactions energy: -537.141 where: short stacking energy: -216.271 Base-Backbone interact. energy: -0.595 local terms energy: -238.375539 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -66.593 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: 8 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -754.769738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.769738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.468864 (E_RNA) where: Base-Base interactions energy: -538.893 where: short stacking energy: -219.710 Base-Backbone interact. energy: 0.453 local terms energy: -217.029647 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -59.276 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -688.063249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.063249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672362 (E_RNA) where: Base-Base interactions energy: -485.892 where: short stacking energy: -200.234 Base-Backbone interact. energy: -0.376 local terms energy: -202.403614 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -47.128 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: 7 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -634.066885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.590976 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -165.671 Base-Backbone interact. energy: -1.683 local terms energy: -196.667627 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 1.524 (S_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: 1.350000 Total energy: -631.332798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.332798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171911 (E_RNA) where: Base-Base interactions energy: -469.096 where: short stacking energy: -182.198 Base-Backbone interact. energy: -0.704 local terms energy: -162.371085 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -858.044215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.044215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.973332 (E_RNA) where: Base-Base interactions energy: -592.751 where: short stacking energy: -229.612 Base-Backbone interact. energy: -0.610 local terms energy: -268.611990 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 3.929 (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: 4 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -863.406426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.406426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.531154 (E_RNA) where: Base-Base interactions energy: -600.972 where: short stacking energy: -240.492 Base-Backbone interact. energy: -2.432 local terms energy: -260.127760 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -69.014 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: 6 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -819.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.350239 (E_RNA) where: Base-Base interactions energy: -596.274 where: short stacking energy: -231.226 Base-Backbone interact. energy: -0.216 local terms energy: -222.860288 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -774.882875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.882875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.291049 (E_RNA) where: Base-Base interactions energy: -550.783 where: short stacking energy: -215.589 Base-Backbone interact. energy: -0.366 local terms energy: -224.142196 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -59.345 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: 3 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -718.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.440656 (E_RNA) where: Base-Base interactions energy: -514.229 where: short stacking energy: -203.794 Base-Backbone interact. energy: -0.601 local terms energy: -206.610714 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -731.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.663293 (E_RNA) where: Base-Base interactions energy: -532.874 where: short stacking energy: -216.758 Base-Backbone interact. energy: -0.989 local terms energy: -197.800755 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -635.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.458037 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -177.239 Base-Backbone interact. energy: -2.104 local terms energy: -185.503501 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -642.080129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.080129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.384821 (E_RNA) where: Base-Base interactions energy: -456.662 where: short stacking energy: -178.511 Base-Backbone interact. energy: -1.027 local terms energy: -185.695620 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -885.958209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.958209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.965258 (E_RNA) where: Base-Base interactions energy: -635.664 where: short stacking energy: -264.060 Base-Backbone interact. energy: -1.163 local terms energy: -253.138510 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: 4.007 (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: 4 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -851.477039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.477039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.666114 (E_RNA) where: Base-Base interactions energy: -606.667 where: short stacking energy: -251.595 Base-Backbone interact. energy: 1.866 local terms energy: -246.865242 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -814.691936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.691936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.938503 (E_RNA) where: Base-Base interactions energy: -588.611 where: short stacking energy: -215.341 Base-Backbone interact. energy: -0.633 local terms energy: -225.693878 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -57.708 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: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -786.201384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.713259 (E_RNA) where: Base-Base interactions energy: -561.791 where: short stacking energy: -233.437 Base-Backbone interact. energy: 0.235 local terms energy: -225.157626 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -720.828769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.828769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.218541 (E_RNA) where: Base-Base interactions energy: -517.766 where: short stacking energy: -201.490 Base-Backbone interact. energy: -0.139 local terms energy: -203.313319 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -703.217589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.473150 (E_RNA) where: Base-Base interactions energy: -499.264 where: short stacking energy: -190.967 Base-Backbone interact. energy: -1.753 local terms energy: -202.455331 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -54.509 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -604.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.456801 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -161.369 Base-Backbone interact. energy: 1.132 local terms energy: -183.799655 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -653.364469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.364469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.813094 (E_RNA) where: Base-Base interactions energy: -472.073 where: short stacking energy: -175.160 Base-Backbone interact. energy: -1.069 local terms energy: -180.671678 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -36.943 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -871.150372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.150372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.630691 (E_RNA) where: Base-Base interactions energy: -622.850 where: short stacking energy: -254.841 Base-Backbone interact. energy: -1.105 local terms energy: -250.676043 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 3.480 (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: 4 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -852.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.528800 (E_RNA) where: Base-Base interactions energy: -604.070 where: short stacking energy: -255.633 Base-Backbone interact. energy: -1.120 local terms energy: -247.338396 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -75.533 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: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -809.751819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.751819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.072693 (E_RNA) where: Base-Base interactions energy: -582.127 where: short stacking energy: -223.152 Base-Backbone interact. energy: -0.662 local terms energy: -227.282748 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -56.228 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: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -784.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.381739 (E_RNA) where: Base-Base interactions energy: -555.513 where: short stacking energy: -223.616 Base-Backbone interact. energy: -0.311 local terms energy: -228.557780 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -66.831 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -731.293727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.293727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.785800 (E_RNA) where: Base-Base interactions energy: -511.715 where: short stacking energy: -206.736 Base-Backbone interact. energy: -0.357 local terms energy: -219.714081 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -53.729 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -740.132261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.132261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.391027 (E_RNA) where: Base-Base interactions energy: -526.102 where: short stacking energy: -205.300 Base-Backbone interact. energy: -0.248 local terms energy: -214.041232 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.672 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: 1 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -628.307675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.352109 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -173.630 Base-Backbone interact. energy: 1.159 local terms energy: -190.981571 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 2.044 (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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -630.670905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.670905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.524922 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -166.872 Base-Backbone interact. energy: 0.674 local terms energy: -194.195563 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 1.854 (S_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: 283 Temperature: 0.900000 Total energy: -894.087676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.087676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.726070 (E_RNA) where: Base-Base interactions energy: -614.120 where: short stacking energy: -246.774 Base-Backbone interact. energy: -1.269 local terms energy: -282.336568 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -856.083553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.083553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.490190 (E_RNA) where: Base-Base interactions energy: -615.117 where: short stacking energy: -256.850 Base-Backbone interact. energy: 0.566 local terms energy: -241.939329 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -70.551 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -801.810697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.810697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.111543 (E_RNA) where: Base-Base interactions energy: -580.303 where: short stacking energy: -230.443 Base-Backbone interact. energy: -1.331 local terms energy: -220.477457 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -796.801443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.158827 (E_RNA) where: Base-Base interactions energy: -556.174 where: short stacking energy: -225.451 Base-Backbone interact. energy: 0.303 local terms energy: -241.288429 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -62.309 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -714.005710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.005710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.624031 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -205.757 Base-Backbone interact. energy: -1.521 local terms energy: -201.702556 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -46.110 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -706.190279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.190279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756275 (E_RNA) where: Base-Base interactions energy: -508.029 where: short stacking energy: -202.361 Base-Backbone interact. energy: -1.160 local terms energy: -197.566737 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -661.076489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.076489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.397324 (E_RNA) where: Base-Base interactions energy: -467.462 where: short stacking energy: -185.297 Base-Backbone interact. energy: -1.038 local terms energy: -193.897549 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 1.321 (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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -636.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.325384 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -179.402 Base-Backbone interact. energy: 0.509 local terms energy: -179.285389 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -47.970 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -848.327270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.327270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.698731 (E_RNA) where: Base-Base interactions energy: -602.155 where: short stacking energy: -248.269 Base-Backbone interact. energy: -0.236 local terms energy: -246.308146 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -68.282 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -872.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.204422 (E_RNA) where: Base-Base interactions energy: -619.126 where: short stacking energy: -251.913 Base-Backbone interact. energy: -0.479 local terms energy: -257.598627 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 4.285 (S_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: 284 Temperature: 1.028571 Total energy: -799.683887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.683887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.254567 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -230.957 Base-Backbone interact. energy: -2.105 local terms energy: -238.461494 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -776.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.806510 (E_RNA) where: Base-Base interactions energy: -559.763 where: short stacking energy: -216.858 Base-Backbone interact. energy: -1.006 local terms energy: -216.038439 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -750.144779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.144779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.522632 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -223.407 Base-Backbone interact. energy: -0.805 local terms energy: -201.524453 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -707.294744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.294744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.645204 (E_RNA) where: Base-Base interactions energy: -506.478 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.441 local terms energy: -200.726559 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -671.160989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.933050 (E_RNA) where: Base-Base interactions energy: -485.358 where: short stacking energy: -186.432 Base-Backbone interact. energy: 0.304 local terms energy: -186.879182 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -43.219 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -642.091433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.569012 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.938 local terms energy: -202.854431 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -873.262884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.262884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.415559 (E_RNA) where: Base-Base interactions energy: -612.306 where: short stacking energy: -254.505 Base-Backbone interact. energy: -1.317 local terms energy: -259.792552 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -849.167252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.167252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.723446 (E_RNA) where: Base-Base interactions energy: -609.709 where: short stacking energy: -248.121 Base-Backbone interact. energy: 0.022 local terms energy: -244.036249 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 4.556 (S_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: 285 Temperature: 1.028571 Total energy: -796.927987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.455589 (E_RNA) where: Base-Base interactions energy: -549.091 where: short stacking energy: -224.916 Base-Backbone interact. energy: -1.313 local terms energy: -247.052052 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -61.589 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -773.901099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.901099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.409297 (E_RNA) where: Base-Base interactions energy: -552.580 where: short stacking energy: -209.343 Base-Backbone interact. energy: 0.583 local terms energy: -222.412736 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -756.506578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.506578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.000980 (E_RNA) where: Base-Base interactions energy: -547.406 where: short stacking energy: -217.687 Base-Backbone interact. energy: -0.731 local terms energy: -208.864622 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -704.322183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.896910 (E_RNA) where: Base-Base interactions energy: -505.757 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.667 local terms energy: -198.472830 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -54.112 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: 1 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -668.767615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.767615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430653 (E_RNA) where: Base-Base interactions energy: -486.981 where: short stacking energy: -187.750 Base-Backbone interact. energy: 0.826 local terms energy: -183.276286 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -609.874830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627173 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.664 local terms energy: -184.018428 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 2.752 (S_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: 286 Temperature: 0.900000 Total energy: -872.481668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.481668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.694206 (E_RNA) where: Base-Base interactions energy: -606.950 where: short stacking energy: -257.851 Base-Backbone interact. energy: -1.091 local terms energy: -264.653746 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -71.876 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -833.611619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.611619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.353924 (E_RNA) where: Base-Base interactions energy: -589.554 where: short stacking energy: -239.690 Base-Backbone interact. energy: -1.243 local terms energy: -246.556889 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: 3.742 (S_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: 286 Temperature: 1.028571 Total energy: -778.701545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.701545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.081516 (E_RNA) where: Base-Base interactions energy: -549.729 where: short stacking energy: -221.382 Base-Backbone interact. energy: -2.529 local terms energy: -226.823878 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -55.487 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -790.159997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.159997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.271057 (E_RNA) where: Base-Base interactions energy: -578.087 where: short stacking energy: -229.796 Base-Backbone interact. energy: 1.388 local terms energy: -213.572368 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -745.605827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.605827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.192815 (E_RNA) where: Base-Base interactions energy: -521.148 where: short stacking energy: -207.622 Base-Backbone interact. energy: -0.335 local terms energy: -224.709914 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -57.453 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -718.787071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.787071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.057941 (E_RNA) where: Base-Base interactions energy: -503.477 where: short stacking energy: -199.339 Base-Backbone interact. energy: -0.234 local terms energy: -215.346239 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -55.174 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: 1 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -662.039318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.039318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.488102 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -182.810 Base-Backbone interact. energy: -0.943 local terms energy: -186.193334 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -42.366 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -633.486304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.486304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.388537 (E_RNA) where: Base-Base interactions energy: -466.409 where: short stacking energy: -185.617 Base-Backbone interact. energy: -2.021 local terms energy: -167.959216 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 2.902 (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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -859.663678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.663678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.075699 (E_RNA) where: Base-Base interactions energy: -609.193 where: short stacking energy: -248.200 Base-Backbone interact. energy: -0.244 local terms energy: -250.639025 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -69.126 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -854.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.624679 (E_RNA) where: Base-Base interactions energy: -605.998 where: short stacking energy: -249.868 Base-Backbone interact. energy: -0.734 local terms energy: -250.892833 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 2.822 (S_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: 287 Temperature: 1.028571 Total energy: -780.093319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.093319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.398858 (E_RNA) where: Base-Base interactions energy: -551.877 where: short stacking energy: -231.856 Base-Backbone interact. energy: 0.483 local terms energy: -229.005286 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -754.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.419732 (E_RNA) where: Base-Base interactions energy: -528.420 where: short stacking energy: -206.181 Base-Backbone interact. energy: -0.938 local terms energy: -225.062076 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -56.294 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: 6 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -755.117915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.117915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.482634 (E_RNA) where: Base-Base interactions energy: -552.461 where: short stacking energy: -212.188 Base-Backbone interact. energy: 0.151 local terms energy: -203.172544 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -695.265435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.265435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.687320 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -191.808 Base-Backbone interact. energy: 1.181 local terms energy: -196.384171 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -46.020 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -690.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.228289 (E_RNA) where: Base-Base interactions energy: -483.211 where: short stacking energy: -190.555 Base-Backbone interact. energy: -0.096 local terms energy: -207.921042 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -51.098 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -588.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692980 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.837 local terms energy: -160.911049 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -866.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.229909 (E_RNA) where: Base-Base interactions energy: -610.016 where: short stacking energy: -244.505 Base-Backbone interact. energy: -1.018 local terms energy: -259.195884 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 3.747 (S_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: 288 Temperature: 0.964286 Total energy: -857.323726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.323726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.867070 (E_RNA) where: Base-Base interactions energy: -602.889 where: short stacking energy: -249.532 Base-Backbone interact. energy: 0.738 local terms energy: -255.715847 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -766.471250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.471250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.736076 (E_RNA) where: Base-Base interactions energy: -537.896 where: short stacking energy: -217.176 Base-Backbone interact. energy: -0.394 local terms energy: -228.446672 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -55.938 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: 8 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -766.481964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.481964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.030731 (E_RNA) where: Base-Base interactions energy: -557.870 where: short stacking energy: -227.277 Base-Backbone interact. energy: -0.916 local terms energy: -208.245360 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -59.608 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -765.973111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.973111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.211021 (E_RNA) where: Base-Base interactions energy: -547.266 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.366 local terms energy: -218.578815 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -52.325 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -676.851643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.851643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.717272 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -199.922 Base-Backbone interact. energy: -0.538 local terms energy: -201.028010 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -45.584 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: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -677.148967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.148967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.738197 (E_RNA) where: Base-Base interactions energy: -496.835 where: short stacking energy: -200.256 Base-Backbone interact. energy: -2.481 local terms energy: -178.422220 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -597.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672740 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.868 local terms energy: -179.917529 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 7.122 (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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -870.846595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.846595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.746496 (E_RNA) where: Base-Base interactions energy: -607.445 where: short stacking energy: -242.379 Base-Backbone interact. energy: 0.951 local terms energy: -268.252500 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 3.900 (S_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: 289 Temperature: 0.964286 Total energy: -862.952059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.952059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.808786 (E_RNA) where: Base-Base interactions energy: -609.862 where: short stacking energy: -255.801 Base-Backbone interact. energy: 0.793 local terms energy: -254.739025 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -75.081 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -778.310964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.310964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.777869 (E_RNA) where: Base-Base interactions energy: -545.177 where: short stacking energy: -223.660 Base-Backbone interact. energy: -0.742 local terms energy: -232.859267 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -769.525170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.525170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.954709 (E_RNA) where: Base-Base interactions energy: -557.473 where: short stacking energy: -223.114 Base-Backbone interact. energy: 0.158 local terms energy: -212.639392 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -54.032 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -748.933652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.933652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.496477 (E_RNA) where: Base-Base interactions energy: -538.708 where: short stacking energy: -217.918 Base-Backbone interact. energy: -1.130 local terms energy: -209.658438 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -57.207 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -675.077240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.077240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.937568 (E_RNA) where: Base-Base interactions energy: -478.881 where: short stacking energy: -193.995 Base-Backbone interact. energy: 1.217 local terms energy: -198.273694 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -667.325470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.325470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.227498 (E_RNA) where: Base-Base interactions energy: -475.640 where: short stacking energy: -193.575 Base-Backbone interact. energy: 1.146 local terms energy: -193.733325 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -44.981 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -621.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.303837 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.371 local terms energy: -174.197266 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -862.688521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.245225 (E_RNA) where: Base-Base interactions energy: -619.768 where: short stacking energy: -254.300 Base-Backbone interact. energy: -1.415 local terms energy: -244.062058 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -866.467382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.467382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.860588 (E_RNA) where: Base-Base interactions energy: -610.059 where: short stacking energy: -252.739 Base-Backbone interact. energy: 0.990 local terms energy: -257.791820 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -74.805 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: 5 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -791.030300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.030300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.475629 (E_RNA) where: Base-Base interactions energy: -558.356 where: short stacking energy: -219.484 Base-Backbone interact. energy: -1.128 local terms energy: -231.992347 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -755.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.112076 (E_RNA) where: Base-Base interactions energy: -539.474 where: short stacking energy: -208.182 Base-Backbone interact. energy: -1.047 local terms energy: -216.591584 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -733.686968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.081860 (E_RNA) where: Base-Base interactions energy: -531.193 where: short stacking energy: -207.351 Base-Backbone interact. energy: -2.513 local terms energy: -200.375766 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -667.966421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.966421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.610285 (E_RNA) where: Base-Base interactions energy: -462.026 where: short stacking energy: -186.598 Base-Backbone interact. energy: -1.034 local terms energy: -209.549905 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -675.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.149687 (E_RNA) where: Base-Base interactions energy: -492.587 where: short stacking energy: -198.456 Base-Backbone interact. energy: -2.121 local terms energy: -181.441658 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.102 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -596.909316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641554 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -152.273 Base-Backbone interact. energy: -1.031 local terms energy: -162.768797 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -850.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.905696 (E_RNA) where: Base-Base interactions energy: -597.590 where: short stacking energy: -247.700 Base-Backbone interact. energy: -1.143 local terms energy: -254.173025 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 2.754 (S_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: 291 Temperature: 0.964286 Total energy: -857.590428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.590428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.276211 (E_RNA) where: Base-Base interactions energy: -605.686 where: short stacking energy: -257.916 Base-Backbone interact. energy: -0.287 local terms energy: -252.303448 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -71.666 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -777.543244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.543244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.864085 (E_RNA) where: Base-Base interactions energy: -540.600 where: short stacking energy: -218.108 Base-Backbone interact. energy: 2.654 local terms energy: -239.918448 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -58.360 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: 6 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -740.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.776872 (E_RNA) where: Base-Base interactions energy: -536.315 where: short stacking energy: -202.131 Base-Backbone interact. energy: -0.604 local terms energy: -203.857759 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.692 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -743.261312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.261312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.609373 (E_RNA) where: Base-Base interactions energy: -518.618 where: short stacking energy: -201.132 Base-Backbone interact. energy: -1.813 local terms energy: -223.178956 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -685.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.418751 (E_RNA) where: Base-Base interactions energy: -477.230 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.965 local terms energy: -209.223189 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -646.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.303118 (E_RNA) where: Base-Base interactions energy: -471.630 where: short stacking energy: -180.736 Base-Backbone interact. energy: 6.628 local terms energy: -182.301351 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.017 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -608.412521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445817 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.004 local terms energy: -168.140036 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 3.033 (S_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: 292 Temperature: 0.900000 Total energy: -868.033674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.033674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.236607 (E_RNA) where: Base-Base interactions energy: -614.692 where: short stacking energy: -243.703 Base-Backbone interact. energy: 0.114 local terms energy: -253.658388 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -74.267 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: 2 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -852.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.500522 (E_RNA) where: Base-Base interactions energy: -607.849 where: short stacking energy: -254.194 Base-Backbone interact. energy: -0.631 local terms energy: -247.021073 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 3.369 (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: 292 Temperature: 1.028571 Total energy: -769.086336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.275200 (E_RNA) where: Base-Base interactions energy: -562.331 where: short stacking energy: -221.270 Base-Backbone interact. energy: -2.358 local terms energy: -204.585774 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -769.502678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.502678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.590766 (E_RNA) where: Base-Base interactions energy: -555.856 where: short stacking energy: -216.404 Base-Backbone interact. energy: -1.302 local terms energy: -212.432499 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -52.859 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: 8 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -751.492980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.492980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.023647 (E_RNA) where: Base-Base interactions energy: -533.986 where: short stacking energy: -214.303 Base-Backbone interact. energy: 1.495 local terms energy: -219.532322 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -56.893 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -684.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.102878 (E_RNA) where: Base-Base interactions energy: -492.005 where: short stacking energy: -193.505 Base-Backbone interact. energy: -1.525 local terms energy: -192.572242 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 1.204 (S_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: 292 Temperature: 1.285714 Total energy: -614.682896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.682896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.578509 (E_RNA) where: Base-Base interactions energy: -458.828 where: short stacking energy: -183.638 Base-Backbone interact. energy: -1.355 local terms energy: -159.395877 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -595.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597521 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -150.376 Base-Backbone interact. energy: -2.672 local terms energy: -164.749750 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.743 (S_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: 293 Temperature: 0.900000 Total energy: -867.684903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.684903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.902206 (E_RNA) where: Base-Base interactions energy: -613.663 where: short stacking energy: -255.338 Base-Backbone interact. energy: -1.933 local terms energy: -252.306210 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -848.705169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.705169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.715552 (E_RNA) where: Base-Base interactions energy: -608.480 where: short stacking energy: -252.504 Base-Backbone interact. energy: -0.693 local terms energy: -242.543231 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 3.010 (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: 5 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -762.992076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.992076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.737650 (E_RNA) where: Base-Base interactions energy: -534.943 where: short stacking energy: -207.290 Base-Backbone interact. energy: -1.781 local terms energy: -227.014058 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -750.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.366443 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -216.821 Base-Backbone interact. energy: -1.215 local terms energy: -216.120295 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.885 (S_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: 293 Temperature: 1.157143 Total energy: -729.226874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.226874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.648388 (E_RNA) where: Base-Base interactions energy: -525.829 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.677 local terms energy: -203.141963 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -54.235 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: 7 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -690.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.906025 (E_RNA) where: Base-Base interactions energy: -490.180 where: short stacking energy: -184.163 Base-Backbone interact. energy: -2.999 local terms energy: -200.727599 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 3.089 (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: 293 Temperature: 1.285714 Total energy: -663.484941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.910634 (E_RNA) where: Base-Base interactions energy: -474.617 where: short stacking energy: -192.388 Base-Backbone interact. energy: -0.721 local terms energy: -188.572677 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -41.383 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -619.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.536252 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -159.140 Base-Backbone interact. energy: 2.752 local terms energy: -172.939244 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -33.910 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -870.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.024240 (E_RNA) where: Base-Base interactions energy: -619.860 where: short stacking energy: -261.193 Base-Backbone interact. energy: -0.704 local terms energy: -250.460116 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -849.887505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.887505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.631627 (E_RNA) where: Base-Base interactions energy: -606.070 where: short stacking energy: -246.255 Base-Backbone interact. energy: -2.083 local terms energy: -244.478650 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 2.744 (S_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: 294 Temperature: 1.028571 Total energy: -793.716223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.716223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.138296 (E_RNA) where: Base-Base interactions energy: -545.980 where: short stacking energy: -225.826 Base-Backbone interact. energy: -1.662 local terms energy: -246.496337 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.950 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -764.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.767473 (E_RNA) where: Base-Base interactions energy: -551.207 where: short stacking energy: -215.927 Base-Backbone interact. energy: 0.885 local terms energy: -214.445476 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -739.338908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.338908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.155935 (E_RNA) where: Base-Base interactions energy: -533.734 where: short stacking energy: -216.713 Base-Backbone interact. energy: -0.398 local terms energy: -206.023315 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -718.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130167 (E_RNA) where: Base-Base interactions energy: -519.173 where: short stacking energy: -202.732 Base-Backbone interact. energy: -0.542 local terms energy: -200.415869 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -668.748678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.748678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465090 (E_RNA) where: Base-Base interactions energy: -468.804 where: short stacking energy: -177.129 Base-Backbone interact. energy: -1.023 local terms energy: -199.637918 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -648.250754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.827493 (E_RNA) where: Base-Base interactions energy: -477.193 where: short stacking energy: -187.703 Base-Backbone interact. energy: -0.699 local terms energy: -170.935366 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -847.032271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.032271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.252747 (E_RNA) where: Base-Base interactions energy: -597.603 where: short stacking energy: -247.440 Base-Backbone interact. energy: 1.088 local terms energy: -250.737525 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -66.191 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: 2 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -860.572279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.572279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.273348 (E_RNA) where: Base-Base interactions energy: -611.326 where: short stacking energy: -251.528 Base-Backbone interact. energy: -2.170 local terms energy: -249.777309 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 2.701 (S_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: 295 Temperature: 1.028571 Total energy: -794.907947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.907947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.004325 (E_RNA) where: Base-Base interactions energy: -561.116 where: short stacking energy: -229.865 Base-Backbone interact. energy: -1.274 local terms energy: -232.614327 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -67.850 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: 8 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -763.840315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.182197 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -219.024 Base-Backbone interact. energy: 0.140 local terms energy: -203.633454 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -56.959 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -766.685148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.685148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.017081 (E_RNA) where: Base-Base interactions energy: -558.987 where: short stacking energy: -224.198 Base-Backbone interact. energy: -0.683 local terms energy: -207.347154 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -54.004 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: 7 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -716.621045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.621045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.517150 (E_RNA) where: Base-Base interactions energy: -519.308 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.250 local terms energy: -197.959102 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -643.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.053479 (E_RNA) where: Base-Base interactions energy: -457.700 where: short stacking energy: -181.099 Base-Backbone interact. energy: -0.277 local terms energy: -186.076902 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -41.291 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -643.265023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.265023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.151542 (E_RNA) where: Base-Base interactions energy: -463.290 where: short stacking energy: -179.614 Base-Backbone interact. energy: -1.534 local terms energy: -180.327513 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -857.254356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.254356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.441023 (E_RNA) where: Base-Base interactions energy: -601.580 where: short stacking energy: -238.890 Base-Backbone interact. energy: -0.363 local terms energy: -255.498792 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -67.775 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: 2 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -840.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.793168 (E_RNA) where: Base-Base interactions energy: -596.497 where: short stacking energy: -244.620 Base-Backbone interact. energy: -0.813 local terms energy: -245.482942 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -811.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.191261 (E_RNA) where: Base-Base interactions energy: -572.043 where: short stacking energy: -237.899 Base-Backbone interact. energy: 1.597 local terms energy: -240.745730 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -780.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.168116 (E_RNA) where: Base-Base interactions energy: -553.710 where: short stacking energy: -219.771 Base-Backbone interact. energy: 0.586 local terms energy: -228.043931 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -57.187 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: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -766.906459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.906459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.505893 (E_RNA) where: Base-Base interactions energy: -562.772 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.942 local terms energy: -203.792366 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -57.065 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -720.252348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.252348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.460742 (E_RNA) where: Base-Base interactions energy: -529.075 where: short stacking energy: -198.647 Base-Backbone interact. energy: -1.767 local terms energy: -190.618816 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -650.306262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.306262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592609 (E_RNA) where: Base-Base interactions energy: -472.917 where: short stacking energy: -180.414 Base-Backbone interact. energy: 1.544 local terms energy: -179.219410 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -48.252 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -614.595155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.595155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401651 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.998 local terms energy: -176.956851 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 1.806 (S_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: 297 Temperature: 0.900000 Total energy: -866.455465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.455465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.891363 (E_RNA) where: Base-Base interactions energy: -610.347 where: short stacking energy: -245.620 Base-Backbone interact. energy: -1.340 local terms energy: -255.203757 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -67.080 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: 2 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -840.337739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.337739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.783087 (E_RNA) where: Base-Base interactions energy: -605.961 where: short stacking energy: -244.072 Base-Backbone interact. energy: 2.314 local terms energy: -239.135442 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 2.445 (S_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: 297 Temperature: 1.028571 Total energy: -811.284581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.284581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.482682 (E_RNA) where: Base-Base interactions energy: -564.327 where: short stacking energy: -227.102 Base-Backbone interact. energy: -0.285 local terms energy: -246.870188 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -800.782241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.521338 (E_RNA) where: Base-Base interactions energy: -570.146 where: short stacking energy: -233.238 Base-Backbone interact. energy: -1.548 local terms energy: -229.827406 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -65.377 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -776.762052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.762052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.247444 (E_RNA) where: Base-Base interactions energy: -566.564 where: short stacking energy: -226.328 Base-Backbone interact. energy: -0.397 local terms energy: -210.286329 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -60.633 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -742.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.644904 (E_RNA) where: Base-Base interactions energy: -548.624 where: short stacking energy: -224.632 Base-Backbone interact. energy: -1.487 local terms energy: -199.534116 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -694.550120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.376779 (E_RNA) where: Base-Base interactions energy: -481.696 where: short stacking energy: -185.556 Base-Backbone interact. energy: 0.671 local terms energy: -214.351346 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -50.970 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -657.741766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.741766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.341103 (E_RNA) where: Base-Base interactions energy: -456.713 where: short stacking energy: -186.673 Base-Backbone interact. energy: -1.129 local terms energy: -203.499219 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 3.599 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -878.364535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.364535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.548111 (E_RNA) where: Base-Base interactions energy: -609.385 where: short stacking energy: -250.440 Base-Backbone interact. energy: -0.778 local terms energy: -268.385971 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -72.927 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: 298 Temperature: 0.964286 Total energy: -842.490714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.719864 (E_RNA) where: Base-Base interactions energy: -603.290 where: short stacking energy: -246.378 Base-Backbone interact. energy: -0.535 local terms energy: -240.895653 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -799.551970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.551970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.785290 (E_RNA) where: Base-Base interactions energy: -565.239 where: short stacking energy: -223.411 Base-Backbone interact. energy: -0.251 local terms energy: -234.295288 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -63.754 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: 8 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -761.312013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.519499 (E_RNA) where: Base-Base interactions energy: -538.955 where: short stacking energy: -219.373 Base-Backbone interact. energy: 0.613 local terms energy: -223.176720 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -757.985836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.347327 (E_RNA) where: Base-Base interactions energy: -552.406 where: short stacking energy: -218.125 Base-Backbone interact. energy: -2.142 local terms energy: -203.798810 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.383 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -736.938525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.938525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.135096 (E_RNA) where: Base-Base interactions energy: -536.266 where: short stacking energy: -202.761 Base-Backbone interact. energy: 1.910 local terms energy: -203.779380 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 1.197 (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: 1 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -722.109281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.109281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.894394 (E_RNA) where: Base-Base interactions energy: -530.261 where: short stacking energy: -209.124 Base-Backbone interact. energy: -0.329 local terms energy: -192.304393 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -50.871 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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -613.953118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.953118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424631 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.820 local terms energy: -165.906054 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -866.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.405280 (E_RNA) where: Base-Base interactions energy: -605.074 where: short stacking energy: -248.331 Base-Backbone interact. energy: 1.304 local terms energy: -263.635089 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -70.161 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -844.497799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.497799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.718614 (E_RNA) where: Base-Base interactions energy: -604.287 where: short stacking energy: -247.586 Base-Backbone interact. energy: -1.511 local terms energy: -241.920457 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 3.221 (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: 5 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -791.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.860678 (E_RNA) where: Base-Base interactions energy: -561.246 where: short stacking energy: -215.757 Base-Backbone interact. energy: -0.551 local terms energy: -230.064344 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -786.994534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.994534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.436075 (E_RNA) where: Base-Base interactions energy: -563.486 where: short stacking energy: -213.534 Base-Backbone interact. energy: -1.555 local terms energy: -222.395159 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -54.057 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -769.753926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.753926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.050196 (E_RNA) where: Base-Base interactions energy: -556.616 where: short stacking energy: -223.271 Base-Backbone interact. energy: -0.616 local terms energy: -212.818532 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -54.617 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -718.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.375257 (E_RNA) where: Base-Base interactions energy: -523.189 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.094 local terms energy: -196.092175 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -687.634259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.634259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.220978 (E_RNA) where: Base-Base interactions energy: -505.436 where: short stacking energy: -204.033 Base-Backbone interact. energy: 1.672 local terms energy: -184.456747 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.451 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -645.985831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.985831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.483925 (E_RNA) where: Base-Base interactions energy: -462.054 where: short stacking energy: -177.558 Base-Backbone interact. energy: 0.687 local terms energy: -185.116758 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -36.420 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -859.052692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.109100 (E_RNA) where: Base-Base interactions energy: -607.323 where: short stacking energy: -241.907 Base-Backbone interact. energy: -1.627 local terms energy: -250.159991 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -73.338 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: 2 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -824.357438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.357438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.205919 (E_RNA) where: Base-Base interactions energy: -592.342 where: short stacking energy: -238.690 Base-Backbone interact. energy: -1.033 local terms energy: -233.830876 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 2.848 (S_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: 300 Temperature: 1.028571 Total energy: -824.283849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.283849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.440271 (E_RNA) where: Base-Base interactions energy: -602.492 where: short stacking energy: -226.562 Base-Backbone interact. energy: -1.436 local terms energy: -220.512361 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -785.738282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.738282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.391260 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.773 local terms energy: -227.420794 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -60.920 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -720.599939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.599939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.328151 (E_RNA) where: Base-Base interactions energy: -519.831 where: short stacking energy: -198.892 Base-Backbone interact. energy: -0.990 local terms energy: -203.506872 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 3.728 (S_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: 300 Temperature: 1.221429 Total energy: -732.632725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.613006 (E_RNA) where: Base-Base interactions energy: -530.972 where: short stacking energy: -211.010 Base-Backbone interact. energy: -0.958 local terms energy: -201.683811 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.980 (S_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: 300 Temperature: 1.285714 Total energy: -694.310692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.310692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.790713 (E_RNA) where: Base-Base interactions energy: -500.621 where: short stacking energy: -193.145 Base-Backbone interact. energy: -0.627 local terms energy: -193.543222 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.876 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -634.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938044 (E_RNA) where: Base-Base interactions energy: -458.586 where: short stacking energy: -180.913 Base-Backbone interact. energy: -0.991 local terms energy: -176.361090 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 1.192 (S_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: 301 Temperature: 0.900000 Total energy: -870.254134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.254134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.389512 (E_RNA) where: Base-Base interactions energy: -633.016 where: short stacking energy: -253.838 Base-Backbone interact. energy: -1.397 local terms energy: -235.976208 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -71.918 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: 6 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -840.775089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.775089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.971344 (E_RNA) where: Base-Base interactions energy: -602.547 where: short stacking energy: -228.688 Base-Backbone interact. energy: -0.747 local terms energy: -237.677222 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -57.760 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: 301 Temperature: 1.028571 Total energy: -807.711911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.711911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.066156 (E_RNA) where: Base-Base interactions energy: -578.559 where: short stacking energy: -232.852 Base-Backbone interact. energy: -0.616 local terms energy: -231.891055 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -767.537421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.537421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.017024 (E_RNA) where: Base-Base interactions energy: -531.429 where: short stacking energy: -213.602 Base-Backbone interact. energy: -0.535 local terms energy: -236.052970 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -61.618 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: 7 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -736.196584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.789410 (E_RNA) where: Base-Base interactions energy: -537.992 where: short stacking energy: -211.736 Base-Backbone interact. energy: -0.866 local terms energy: -197.931811 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.679 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: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -738.339824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.339824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.969028 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -210.939 Base-Backbone interact. energy: -0.371 local terms energy: -213.410217 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -694.242862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.242862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.637484 (E_RNA) where: Base-Base interactions energy: -507.795 where: short stacking energy: -203.550 Base-Backbone interact. energy: -0.053 local terms energy: -186.789798 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -45.954 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -659.225814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.225814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.063243 (E_RNA) where: Base-Base interactions energy: -474.419 where: short stacking energy: -189.169 Base-Backbone interact. energy: -1.233 local terms energy: -184.411350 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -43.965 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -853.614934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.614934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.790958 (E_RNA) where: Base-Base interactions energy: -610.459 where: short stacking energy: -238.824 Base-Backbone interact. energy: 1.103 local terms energy: -244.434992 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -63.008 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: 4 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -846.105886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.105886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.491366 (E_RNA) where: Base-Base interactions energy: -596.585 where: short stacking energy: -251.994 Base-Backbone interact. energy: -1.005 local terms energy: -248.901288 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -808.698904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.698904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.066518 (E_RNA) where: Base-Base interactions energy: -578.597 where: short stacking energy: -241.944 Base-Backbone interact. energy: -0.905 local terms energy: -232.564812 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 3.368 (S_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: 302 Temperature: 1.092857 Total energy: -772.062090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.062090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.418405 (E_RNA) where: Base-Base interactions energy: -539.850 where: short stacking energy: -211.570 Base-Backbone interact. energy: -0.201 local terms energy: -232.367123 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -60.751 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -761.380262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.380262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.063128 (E_RNA) where: Base-Base interactions energy: -541.871 where: short stacking energy: -223.269 Base-Backbone interact. energy: -0.924 local terms energy: -219.267794 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -67.613 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: 7 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -743.220875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.220875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.845831 (E_RNA) where: Base-Base interactions energy: -533.158 where: short stacking energy: -214.526 Base-Backbone interact. energy: -0.331 local terms energy: -210.357094 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -660.025427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.025427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.688170 (E_RNA) where: Base-Base interactions energy: -474.081 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.105 local terms energy: -187.502008 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -666.354995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.832353 (E_RNA) where: Base-Base interactions energy: -471.738 where: short stacking energy: -183.870 Base-Backbone interact. energy: 1.431 local terms energy: -197.525150 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -852.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.229592 (E_RNA) where: Base-Base interactions energy: -607.423 where: short stacking energy: -235.528 Base-Backbone interact. energy: -0.507 local terms energy: -245.300223 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -847.300186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.300186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.501871 (E_RNA) where: Base-Base interactions energy: -600.040 where: short stacking energy: -254.524 Base-Backbone interact. energy: -1.163 local terms energy: -246.298178 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -812.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.970753 (E_RNA) where: Base-Base interactions energy: -589.800 where: short stacking energy: -234.952 Base-Backbone interact. energy: -1.435 local terms energy: -225.735946 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 4.392 (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: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -763.996587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.996587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.242419 (E_RNA) where: Base-Base interactions energy: -530.380 where: short stacking energy: -212.547 Base-Backbone interact. energy: -0.601 local terms energy: -233.262030 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -66.593 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: 8 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -739.657189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.657189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.855245 (E_RNA) where: Base-Base interactions energy: -515.136 where: short stacking energy: -217.508 Base-Backbone interact. energy: -1.207 local terms energy: -224.511826 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -682.835064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.835064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.721052 (E_RNA) where: Base-Base interactions energy: -476.019 where: short stacking energy: -183.219 Base-Backbone interact. energy: -0.909 local terms energy: -206.792806 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -39.629 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -716.416617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.416617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.327448 (E_RNA) where: Base-Base interactions energy: -529.434 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.599 local terms energy: -189.293779 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 2.911 (S_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: 303 Temperature: 1.350000 Total energy: -674.633466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.633466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.778988 (E_RNA) where: Base-Base interactions energy: -488.763 where: short stacking energy: -197.617 Base-Backbone interact. energy: -0.440 local terms energy: -186.576299 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -860.841728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.841728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.046537 (E_RNA) where: Base-Base interactions energy: -632.603 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.663 local terms energy: -227.780189 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -849.363650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.363650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.482795 (E_RNA) where: Base-Base interactions energy: -598.385 where: short stacking energy: -243.397 Base-Backbone interact. energy: -0.570 local terms energy: -250.527289 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -797.496021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.496021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.798491 (E_RNA) where: Base-Base interactions energy: -557.119 where: short stacking energy: -235.679 Base-Backbone interact. energy: -0.392 local terms energy: -240.287816 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -789.527908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.527908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.980806 (E_RNA) where: Base-Base interactions energy: -565.213 where: short stacking energy: -225.368 Base-Backbone interact. energy: -0.535 local terms energy: -228.232820 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -750.695421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.695421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.456476 (E_RNA) where: Base-Base interactions energy: -545.607 where: short stacking energy: -206.861 Base-Backbone interact. energy: 3.309 local terms energy: -209.158294 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -692.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.848963 (E_RNA) where: Base-Base interactions energy: -508.375 where: short stacking energy: -195.766 Base-Backbone interact. energy: 4.989 local terms energy: -189.462630 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -727.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.957548 (E_RNA) where: Base-Base interactions energy: -531.307 where: short stacking energy: -208.154 Base-Backbone interact. energy: -1.486 local terms energy: -197.163805 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -662.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.273515 (E_RNA) where: Base-Base interactions energy: -474.756 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.997 local terms energy: -187.520661 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -858.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.135754 (E_RNA) where: Base-Base interactions energy: -619.631 where: short stacking energy: -240.154 Base-Backbone interact. energy: 0.178 local terms energy: -239.682777 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -60.930 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -852.667692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.667692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.403474 (E_RNA) where: Base-Base interactions energy: -599.449 where: short stacking energy: -245.483 Base-Backbone interact. energy: -1.573 local terms energy: -252.381731 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -72.556 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -788.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.773561 (E_RNA) where: Base-Base interactions energy: -551.692 where: short stacking energy: -232.193 Base-Backbone interact. energy: -1.659 local terms energy: -235.422496 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -64.362 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: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -807.333034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.333034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.143251 (E_RNA) where: Base-Base interactions energy: -577.268 where: short stacking energy: -233.356 Base-Backbone interact. energy: -1.259 local terms energy: -233.615545 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 4.810 (S_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: 305 Temperature: 1.157143 Total energy: -722.700656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.700656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393142 (E_RNA) where: Base-Base interactions energy: -502.932 where: short stacking energy: -196.554 Base-Backbone interact. energy: -1.319 local terms energy: -219.142672 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -50.751 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -739.015069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.015069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.005697 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -218.494 Base-Backbone interact. energy: -0.955 local terms energy: -205.081941 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -693.579959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.579959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.100971 (E_RNA) where: Base-Base interactions energy: -504.257 where: short stacking energy: -205.762 Base-Backbone interact. energy: 1.557 local terms energy: -191.401003 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -57.066 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -702.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.613528 (E_RNA) where: Base-Base interactions energy: -513.416 where: short stacking energy: -192.102 Base-Backbone interact. energy: 1.939 local terms energy: -191.136832 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -863.455706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.455706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.807790 (E_RNA) where: Base-Base interactions energy: -623.897 where: short stacking energy: -249.908 Base-Backbone interact. energy: -0.980 local terms energy: -238.930768 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -837.000273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.000273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.485103 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -248.548 Base-Backbone interact. energy: -3.293 local terms energy: -242.689873 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -73.316 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -835.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.217987 (E_RNA) where: Base-Base interactions energy: -605.419 where: short stacking energy: -245.989 Base-Backbone interact. energy: -0.430 local terms energy: -234.369419 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 4.555 (S_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: 306 Temperature: 1.092857 Total energy: -782.612464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.612464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.892746 (E_RNA) where: Base-Base interactions energy: -557.903 where: short stacking energy: -232.706 Base-Backbone interact. energy: -0.289 local terms energy: -224.701416 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -60.558 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: 7 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -769.767216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.767216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.515338 (E_RNA) where: Base-Base interactions energy: -547.163 where: short stacking energy: -215.349 Base-Backbone interact. energy: -0.338 local terms energy: -225.014645 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 2.748 (S_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: 306 Temperature: 1.221429 Total energy: -733.012090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.012090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.588361 (E_RNA) where: Base-Base interactions energy: -514.887 where: short stacking energy: -196.320 Base-Backbone interact. energy: 0.169 local terms energy: -218.870122 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -48.516 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -672.445209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.445209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.932627 (E_RNA) where: Base-Base interactions energy: -485.153 where: short stacking energy: -188.049 Base-Backbone interact. energy: -1.419 local terms energy: -186.360303 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -56.205 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -690.661821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.431471 (E_RNA) where: Base-Base interactions energy: -492.624 where: short stacking energy: -196.077 Base-Backbone interact. energy: -0.751 local terms energy: -198.056236 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -51.735 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -867.230414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.230414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.583432 (E_RNA) where: Base-Base interactions energy: -625.569 where: short stacking energy: -247.506 Base-Backbone interact. energy: -0.013 local terms energy: -242.000982 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -63.693 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: 2 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -849.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.557316 (E_RNA) where: Base-Base interactions energy: -616.056 where: short stacking energy: -254.983 Base-Backbone interact. energy: -2.152 local terms energy: -235.348377 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 3.786 (S_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: 307 Temperature: 1.028571 Total energy: -849.071740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.071740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.703602 (E_RNA) where: Base-Base interactions energy: -587.773 where: short stacking energy: -246.888 Base-Backbone interact. energy: -2.227 local terms energy: -259.703391 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -72.503 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: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -792.390288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.390288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.811013 (E_RNA) where: Base-Base interactions energy: -563.386 where: short stacking energy: -230.385 Base-Backbone interact. energy: -0.477 local terms energy: -228.947599 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -751.338533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.471248 (E_RNA) where: Base-Base interactions energy: -530.441 where: short stacking energy: -212.608 Base-Backbone interact. energy: 2.934 local terms energy: -226.963469 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 3.133 (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: 307 Temperature: 1.221429 Total energy: -720.087676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.087676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.563694 (E_RNA) where: Base-Base interactions energy: -507.530 where: short stacking energy: -203.622 Base-Backbone interact. energy: -1.718 local terms energy: -211.316117 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -56.558 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -690.752862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.752862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.803056 (E_RNA) where: Base-Base interactions energy: -492.121 where: short stacking energy: -202.642 Base-Backbone interact. energy: -0.837 local terms energy: -198.845072 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -43.635 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -653.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.536448 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -178.233 Base-Backbone interact. energy: -0.786 local terms energy: -201.031996 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -845.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.908748 (E_RNA) where: Base-Base interactions energy: -605.026 where: short stacking energy: -241.475 Base-Backbone interact. energy: -0.896 local terms energy: -243.986851 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 4.182 (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: 6 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -831.389285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.389285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.659339 (E_RNA) where: Base-Base interactions energy: -607.659 where: short stacking energy: -234.354 Base-Backbone interact. energy: -0.558 local terms energy: -223.442917 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -57.618 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: 4 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -846.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.419782 (E_RNA) where: Base-Base interactions energy: -599.505 where: short stacking energy: -240.043 Base-Backbone interact. energy: -1.142 local terms energy: -245.772370 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -69.150 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: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -792.804356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.804356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.514722 (E_RNA) where: Base-Base interactions energy: -559.050 where: short stacking energy: -235.983 Base-Backbone interact. energy: 0.633 local terms energy: -235.097486 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -73.888 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -726.939406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.255760 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -191.851 Base-Backbone interact. energy: -1.172 local terms energy: -217.092238 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 2.316 (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: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -718.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.954127 (E_RNA) where: Base-Base interactions energy: -518.773 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.769 local terms energy: -199.412736 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.700 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -672.041852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.041852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.807036 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -182.338 Base-Backbone interact. energy: -1.264 local terms energy: -197.630330 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -55.235 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -692.676275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.676275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.698238 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -205.575 Base-Backbone interact. energy: 1.656 local terms energy: -187.001547 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.485 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -847.317732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.317732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.217101 (E_RNA) where: Base-Base interactions energy: -610.781 where: short stacking energy: -247.507 Base-Backbone interact. energy: -1.127 local terms energy: -239.309879 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -853.429807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.429807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.943033 (E_RNA) where: Base-Base interactions energy: -608.715 where: short stacking energy: -229.037 Base-Backbone interact. energy: -0.617 local terms energy: -244.611546 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -62.293 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -821.378048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.378048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.080764 (E_RNA) where: Base-Base interactions energy: -583.732 where: short stacking energy: -236.527 Base-Backbone interact. energy: 0.036 local terms energy: -238.385012 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -65.695 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: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -762.399313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.399313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.826287 (E_RNA) where: Base-Base interactions energy: -539.534 where: short stacking energy: -210.878 Base-Backbone interact. energy: -1.109 local terms energy: -222.183294 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -58.698 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: 7 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -737.240623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.240623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.228744 (E_RNA) where: Base-Base interactions energy: -520.967 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.696 local terms energy: -217.565436 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 1.988 (S_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: 309 Temperature: 1.221429 Total energy: -718.868200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.868200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.117691 (E_RNA) where: Base-Base interactions energy: -512.987 where: short stacking energy: -211.799 Base-Backbone interact. energy: 2.102 local terms energy: -208.233211 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -57.626 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: 3 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -667.943025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.943025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.852323 (E_RNA) where: Base-Base interactions energy: -473.080 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.903 local terms energy: -194.869508 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -684.236872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.236872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.291548 (E_RNA) where: Base-Base interactions energy: -498.033 where: short stacking energy: -195.885 Base-Backbone interact. energy: -2.436 local terms energy: -184.822825 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -55.080 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -856.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.774740 (E_RNA) where: Base-Base interactions energy: -619.540 where: short stacking energy: -243.129 Base-Backbone interact. energy: -0.999 local terms energy: -236.235917 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -65.803 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -846.119948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.119948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.657591 (E_RNA) where: Base-Base interactions energy: -607.499 where: short stacking energy: -242.962 Base-Backbone interact. energy: -0.880 local terms energy: -242.278053 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 4.538 (S_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: 310 Temperature: 1.028571 Total energy: -826.612232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.612232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.883824 (E_RNA) where: Base-Base interactions energy: -585.713 where: short stacking energy: -242.454 Base-Backbone interact. energy: -0.812 local terms energy: -240.358484 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -71.593 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -776.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.169866 (E_RNA) where: Base-Base interactions energy: -542.787 where: short stacking energy: -207.720 Base-Backbone interact. energy: 0.088 local terms energy: -233.470890 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -725.977508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.977508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.478118 (E_RNA) where: Base-Base interactions energy: -501.877 where: short stacking energy: -201.325 Base-Backbone interact. energy: -0.954 local terms energy: -224.647113 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -721.420585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.420585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.608787 (E_RNA) where: Base-Base interactions energy: -511.611 where: short stacking energy: -199.408 Base-Backbone interact. energy: -1.490 local terms energy: -209.507597 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -709.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.629333 (E_RNA) where: Base-Base interactions energy: -519.225 where: short stacking energy: -199.700 Base-Backbone interact. energy: -0.996 local terms energy: -189.408050 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -663.966140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.966140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.205966 (E_RNA) where: Base-Base interactions energy: -472.008 where: short stacking energy: -178.686 Base-Backbone interact. energy: -1.353 local terms energy: -191.844866 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.837 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -857.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.445966 (E_RNA) where: Base-Base interactions energy: -619.376 where: short stacking energy: -240.155 Base-Backbone interact. energy: -0.870 local terms energy: -237.199680 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -835.228711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.228711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.394805 (E_RNA) where: Base-Base interactions energy: -604.783 where: short stacking energy: -245.827 Base-Backbone interact. energy: -2.096 local terms energy: -228.515763 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -817.561948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.608980 (E_RNA) where: Base-Base interactions energy: -583.167 where: short stacking energy: -236.665 Base-Backbone interact. energy: -1.098 local terms energy: -237.344003 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -791.370810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.370810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.922866 (E_RNA) where: Base-Base interactions energy: -565.498 where: short stacking energy: -234.756 Base-Backbone interact. energy: 0.394 local terms energy: -226.818166 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -73.542 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -726.699770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.759409 (E_RNA) where: Base-Base interactions energy: -515.125 where: short stacking energy: -217.605 Base-Backbone interact. energy: -1.641 local terms energy: -213.992929 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -737.572692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.572692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.881439 (E_RNA) where: Base-Base interactions energy: -524.405 where: short stacking energy: -204.555 Base-Backbone interact. energy: -0.707 local terms energy: -212.769512 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -694.897995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.897995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.210633 (E_RNA) where: Base-Base interactions energy: -512.312 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.726 local terms energy: -182.172194 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -53.232 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -654.740892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.740892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.659019 (E_RNA) where: Base-Base interactions energy: -456.238 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.504 local terms energy: -198.917426 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -862.154503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.154503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.560219 (E_RNA) where: Base-Base interactions energy: -613.597 where: short stacking energy: -242.617 Base-Backbone interact. energy: -0.793 local terms energy: -248.170099 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -68.156 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: 4 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -829.027461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.027461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.703942 (E_RNA) where: Base-Base interactions energy: -588.354 where: short stacking energy: -239.045 Base-Backbone interact. energy: -1.464 local terms energy: -239.885665 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -64.551 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -805.227983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.227983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.745708 (E_RNA) where: Base-Base interactions energy: -551.918 where: short stacking energy: -237.243 Base-Backbone interact. energy: -0.542 local terms energy: -253.285546 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -74.087 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: 2 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -805.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.078560 (E_RNA) where: Base-Base interactions energy: -583.225 where: short stacking energy: -228.813 Base-Backbone interact. energy: -1.167 local terms energy: -225.686383 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -769.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.560952 (E_RNA) where: Base-Base interactions energy: -546.960 where: short stacking energy: -232.162 Base-Backbone interact. energy: -1.949 local terms energy: -221.651622 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -717.310117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.310117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461047 (E_RNA) where: Base-Base interactions energy: -511.426 where: short stacking energy: -208.186 Base-Backbone interact. energy: -2.544 local terms energy: -207.490957 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 4.151 (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: 312 Temperature: 1.285714 Total energy: -693.106511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.106511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.927575 (E_RNA) where: Base-Base interactions energy: -504.129 where: short stacking energy: -206.065 Base-Backbone interact. energy: -0.572 local terms energy: -189.226581 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -665.552925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474100 (E_RNA) where: Base-Base interactions energy: -467.930 where: short stacking energy: -182.938 Base-Backbone interact. energy: -0.953 local terms energy: -197.590713 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -47.562 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -871.778667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.778667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.968861 (E_RNA) where: Base-Base interactions energy: -630.323 where: short stacking energy: -245.514 Base-Backbone interact. energy: 1.397 local terms energy: -243.042446 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -850.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.438574 (E_RNA) where: Base-Base interactions energy: -612.517 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.611 local terms energy: -237.311039 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -64.892 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: 313 Temperature: 1.028571 Total energy: -804.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.551507 (E_RNA) where: Base-Base interactions energy: -566.533 where: short stacking energy: -232.522 Base-Backbone interact. energy: -0.613 local terms energy: -237.405494 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -66.687 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: 2 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -812.439758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.439758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.537747 (E_RNA) where: Base-Base interactions energy: -583.186 where: short stacking energy: -221.566 Base-Backbone interact. energy: 3.104 local terms energy: -236.455373 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 4.098 (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: 8 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -761.542303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.542303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.232662 (E_RNA) where: Base-Base interactions energy: -544.791 where: short stacking energy: -213.964 Base-Backbone interact. energy: -1.551 local terms energy: -215.890477 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -56.468 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -721.638799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.638799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.043278 (E_RNA) where: Base-Base interactions energy: -526.796 where: short stacking energy: -211.803 Base-Backbone interact. energy: -2.136 local terms energy: -193.111655 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -53.350 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: 7 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -704.687783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.687783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.907205 (E_RNA) where: Base-Base interactions energy: -507.908 where: short stacking energy: -208.885 Base-Backbone interact. energy: -0.553 local terms energy: -199.445435 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -687.393776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.840667 (E_RNA) where: Base-Base interactions energy: -480.931 where: short stacking energy: -191.122 Base-Backbone interact. energy: -1.483 local terms energy: -205.427108 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -871.240671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.240671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.555488 (E_RNA) where: Base-Base interactions energy: -624.616 where: short stacking energy: -247.463 Base-Backbone interact. energy: 0.042 local terms energy: -246.980932 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -824.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.403242 (E_RNA) where: Base-Base interactions energy: -583.208 where: short stacking energy: -230.812 Base-Backbone interact. energy: -0.669 local terms energy: -240.525951 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -57.467 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -846.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.547217 (E_RNA) where: Base-Base interactions energy: -606.711 where: short stacking energy: -241.935 Base-Backbone interact. energy: -1.154 local terms energy: -241.682054 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -786.046470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.046470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.209113 (E_RNA) where: Base-Base interactions energy: -546.927 where: short stacking energy: -229.415 Base-Backbone interact. energy: -1.381 local terms energy: -237.900658 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -64.644 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: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -742.297260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.297260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.979845 (E_RNA) where: Base-Base interactions energy: -531.171 where: short stacking energy: -214.867 Base-Backbone interact. energy: -0.423 local terms energy: -211.385026 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -53.405 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: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -736.617132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.617132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.079117 (E_RNA) where: Base-Base interactions energy: -529.234 where: short stacking energy: -204.830 Base-Backbone interact. energy: -1.216 local terms energy: -206.628822 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -63.943 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -691.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.813969 (E_RNA) where: Base-Base interactions energy: -495.188 where: short stacking energy: -191.206 Base-Backbone interact. energy: -1.187 local terms energy: -195.438788 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -681.319897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.319897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.658489 (E_RNA) where: Base-Base interactions energy: -486.776 where: short stacking energy: -189.780 Base-Backbone interact. energy: -1.471 local terms energy: -194.411754 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -857.253264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.253264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.371340 (E_RNA) where: Base-Base interactions energy: -610.966 where: short stacking energy: -235.126 Base-Backbone interact. energy: -0.520 local terms energy: -245.885963 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -64.167 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: 2 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -861.714185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.714185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.090912 (E_RNA) where: Base-Base interactions energy: -617.795 where: short stacking energy: -253.261 Base-Backbone interact. energy: -1.078 local terms energy: -245.218325 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 2.377 (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: 4 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -811.504639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.504639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.685205 (E_RNA) where: Base-Base interactions energy: -568.464 where: short stacking energy: -220.832 Base-Backbone interact. energy: -1.471 local terms energy: -241.750592 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -62.692 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: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -784.799528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.102154 (E_RNA) where: Base-Base interactions energy: -561.235 where: short stacking energy: -228.937 Base-Backbone interact. energy: -0.650 local terms energy: -223.216659 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -759.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.067045 (E_RNA) where: Base-Base interactions energy: -549.923 where: short stacking energy: -220.390 Base-Backbone interact. energy: -0.631 local terms energy: -209.513599 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -64.550 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: 8 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -724.761505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.761505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.220904 (E_RNA) where: Base-Base interactions energy: -527.679 where: short stacking energy: -203.356 Base-Backbone interact. energy: -0.493 local terms energy: -197.048707 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -55.545 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -698.834667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.834667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.185876 (E_RNA) where: Base-Base interactions energy: -481.345 where: short stacking energy: -195.574 Base-Backbone interact. energy: -0.457 local terms energy: -217.384332 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -673.438027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.997352 (E_RNA) where: Base-Base interactions energy: -494.225 where: short stacking energy: -201.485 Base-Backbone interact. energy: -1.395 local terms energy: -180.377463 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 2.559 (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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -856.123026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.123026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.685541 (E_RNA) where: Base-Base interactions energy: -604.014 where: short stacking energy: -240.565 Base-Backbone interact. energy: 0.246 local terms energy: -252.917187 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -72.089 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: 2 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -863.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.031149 (E_RNA) where: Base-Base interactions energy: -607.309 where: short stacking energy: -252.849 Base-Backbone interact. energy: -0.787 local terms energy: -257.935185 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 2.924 (S_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: 316 Temperature: 1.028571 Total energy: -810.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.925439 (E_RNA) where: Base-Base interactions energy: -575.417 where: short stacking energy: -238.333 Base-Backbone interact. energy: 0.791 local terms energy: -236.299335 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -777.320525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.320525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.643327 (E_RNA) where: Base-Base interactions energy: -547.104 where: short stacking energy: -205.342 Base-Backbone interact. energy: -2.943 local terms energy: -227.596997 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -745.586160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.586160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.761507 (E_RNA) where: Base-Base interactions energy: -532.883 where: short stacking energy: -214.368 Base-Backbone interact. energy: -2.000 local terms energy: -210.878380 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -739.935936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.935936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.387135 (E_RNA) where: Base-Base interactions energy: -518.985 where: short stacking energy: -208.561 Base-Backbone interact. energy: -0.878 local terms energy: -220.524064 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -62.726 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: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -671.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.838247 (E_RNA) where: Base-Base interactions energy: -487.781 where: short stacking energy: -194.478 Base-Backbone interact. energy: -0.340 local terms energy: -184.716710 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -52.710 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -685.586891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.586891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.667362 (E_RNA) where: Base-Base interactions energy: -494.945 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.203 local terms energy: -193.519410 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -847.852083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.852083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.979069 (E_RNA) where: Base-Base interactions energy: -609.981 where: short stacking energy: -238.363 Base-Backbone interact. energy: -0.936 local terms energy: -237.062053 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -846.548246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.548246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.885465 (E_RNA) where: Base-Base interactions energy: -600.597 where: short stacking energy: -253.074 Base-Backbone interact. energy: -0.503 local terms energy: -248.786026 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 3.337 (S_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: 317 Temperature: 1.028571 Total energy: -803.625875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.625875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.015038 (E_RNA) where: Base-Base interactions energy: -566.429 where: short stacking energy: -230.579 Base-Backbone interact. energy: -0.272 local terms energy: -237.314420 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -773.746917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.746917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.300796 (E_RNA) where: Base-Base interactions energy: -543.754 where: short stacking energy: -233.502 Base-Backbone interact. energy: 1.153 local terms energy: -231.699313 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -58.988 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: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -749.489701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.489701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.684673 (E_RNA) where: Base-Base interactions energy: -529.508 where: short stacking energy: -210.163 Base-Backbone interact. energy: -2.666 local terms energy: -217.510457 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -53.192 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: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -720.611432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.611432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.955437 (E_RNA) where: Base-Base interactions energy: -513.042 where: short stacking energy: -208.943 Base-Backbone interact. energy: -1.853 local terms energy: -206.060563 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -58.882 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: 3 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -672.718464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.718464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.663047 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -192.896 Base-Backbone interact. energy: 3.803 local terms energy: -186.818347 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -42.052 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -667.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.469989 (E_RNA) where: Base-Base interactions energy: -482.128 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.127 local terms energy: -188.215496 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.247 (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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -863.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.032501 (E_RNA) where: Base-Base interactions energy: -629.423 where: short stacking energy: -243.993 Base-Backbone interact. energy: 0.391 local terms energy: -235.000933 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -66.009 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -845.590334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.590334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.366580 (E_RNA) where: Base-Base interactions energy: -589.687 where: short stacking energy: -232.599 Base-Backbone interact. energy: -0.920 local terms energy: -257.759125 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 2.776 (S_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: 318 Temperature: 1.028571 Total energy: -791.648438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.648438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.451779 (E_RNA) where: Base-Base interactions energy: -557.854 where: short stacking energy: -230.630 Base-Backbone interact. energy: -0.435 local terms energy: -234.162757 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -750.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.084285 (E_RNA) where: Base-Base interactions energy: -531.428 where: short stacking energy: -212.433 Base-Backbone interact. energy: -0.514 local terms energy: -219.142387 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -55.178 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -745.285122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.285122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.676597 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -218.744 Base-Backbone interact. energy: -0.680 local terms energy: -219.866643 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -53.973 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -730.420086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.420086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.882019 (E_RNA) where: Base-Base interactions energy: -532.312 where: short stacking energy: -204.352 Base-Backbone interact. energy: -1.224 local terms energy: -197.346003 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -53.753 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -684.934631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.934631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.674420 (E_RNA) where: Base-Base interactions energy: -475.020 where: short stacking energy: -183.825 Base-Backbone interact. energy: -1.228 local terms energy: -211.426893 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 2.740 (S_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: 318 Temperature: 1.350000 Total energy: -640.152247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.152247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.484983 (E_RNA) where: Base-Base interactions energy: -470.173 where: short stacking energy: -186.806 Base-Backbone interact. energy: 1.536 local terms energy: -172.847312 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -43.480 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -871.223726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.223726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.310013 (E_RNA) where: Base-Base interactions energy: -634.498 where: short stacking energy: -251.580 Base-Backbone interact. energy: -0.776 local terms energy: -236.036170 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -68.489 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: 2 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -854.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.548255 (E_RNA) where: Base-Base interactions energy: -610.567 where: short stacking energy: -249.886 Base-Backbone interact. energy: -1.446 local terms energy: -245.535639 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -776.301746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.478763 (E_RNA) where: Base-Base interactions energy: -542.626 where: short stacking energy: -215.244 Base-Backbone interact. energy: -0.993 local terms energy: -232.859726 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -54.217 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: 8 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -776.293740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.293740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.021610 (E_RNA) where: Base-Base interactions energy: -546.915 where: short stacking energy: -236.134 Base-Backbone interact. energy: 0.079 local terms energy: -230.186068 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -754.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.610609 (E_RNA) where: Base-Base interactions energy: -548.131 where: short stacking energy: -213.135 Base-Backbone interact. energy: -1.753 local terms energy: -204.726085 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -56.495 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -740.756203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.756203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.292870 (E_RNA) where: Base-Base interactions energy: -521.645 where: short stacking energy: -209.239 Base-Backbone interact. energy: -1.870 local terms energy: -217.777827 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -57.207 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -660.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.526752 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.343 local terms energy: -188.940244 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 2.574 (S_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: 319 Temperature: 1.350000 Total energy: -631.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641884 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.785 local terms energy: -189.555000 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -874.693265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.693265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.038845 (E_RNA) where: Base-Base interactions energy: -635.192 where: short stacking energy: -253.048 Base-Backbone interact. energy: -0.236 local terms energy: -239.610662 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -69.038 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -856.404300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.404300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.773051 (E_RNA) where: Base-Base interactions energy: -611.727 where: short stacking energy: -247.649 Base-Backbone interact. energy: -0.937 local terms energy: -246.109010 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 2.369 (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: 320 Temperature: 1.028571 Total energy: -801.683081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.683081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.952523 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.878 local terms energy: -243.813765 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -60.147 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: 8 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -768.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.333008 (E_RNA) where: Base-Base interactions energy: -553.714 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.811 local terms energy: -213.808005 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -60.218 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: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -756.917550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.917550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.130064 (E_RNA) where: Base-Base interactions energy: -545.637 where: short stacking energy: -209.347 Base-Backbone interact. energy: -0.481 local terms energy: -211.012146 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -728.484832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.484832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.969209 (E_RNA) where: Base-Base interactions energy: -511.179 where: short stacking energy: -199.433 Base-Backbone interact. energy: -0.791 local terms energy: -216.998963 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -646.409423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.409423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.788933 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.102 local terms energy: -200.703791 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -638.067431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.067431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.676424 (E_RNA) where: Base-Base interactions energy: -466.870 where: short stacking energy: -185.864 Base-Backbone interact. energy: 1.709 local terms energy: -173.515583 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -873.865546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.865546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.044970 (E_RNA) where: Base-Base interactions energy: -635.685 where: short stacking energy: -258.498 Base-Backbone interact. energy: -0.462 local terms energy: -237.898542 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -69.268 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -853.533566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.533566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.192281 (E_RNA) where: Base-Base interactions energy: -603.446 where: short stacking energy: -244.051 Base-Backbone interact. energy: -1.134 local terms energy: -250.612149 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: 1.659 (S_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: 321 Temperature: 1.028571 Total energy: -788.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.506947 (E_RNA) where: Base-Base interactions energy: -547.937 where: short stacking energy: -224.068 Base-Backbone interact. energy: -4.348 local terms energy: -236.221675 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -56.820 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: 8 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -770.021389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.021389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.199653 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -224.851 Base-Backbone interact. energy: -0.241 local terms energy: -211.875227 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -63.369 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: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -772.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.244985 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -215.464 Base-Backbone interact. energy: 0.331 local terms energy: -233.901979 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -60.564 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -764.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.109904 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -210.326 Base-Backbone interact. energy: -1.079 local terms energy: -209.537569 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -658.931656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.931656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.191928 (E_RNA) where: Base-Base interactions energy: -476.800 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.415 local terms energy: -181.977324 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -39.267 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -661.813654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.691790 (E_RNA) where: Base-Base interactions energy: -486.249 where: short stacking energy: -196.646 Base-Backbone interact. energy: -0.556 local terms energy: -175.887121 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -871.504586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.504586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.655638 (E_RNA) where: Base-Base interactions energy: -629.993 where: short stacking energy: -251.473 Base-Backbone interact. energy: 0.670 local terms energy: -242.332755 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -848.149002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.149002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.465603 (E_RNA) where: Base-Base interactions energy: -597.196 where: short stacking energy: -237.939 Base-Backbone interact. energy: -0.877 local terms energy: -252.392272 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 2.317 (S_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: 322 Temperature: 1.028571 Total energy: -782.850847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.850847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.594410 (E_RNA) where: Base-Base interactions energy: -551.473 where: short stacking energy: -228.211 Base-Backbone interact. energy: -1.008 local terms energy: -231.113517 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.499 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -763.706747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.228462 (E_RNA) where: Base-Base interactions energy: -542.555 where: short stacking energy: -219.087 Base-Backbone interact. energy: -0.672 local terms energy: -221.001712 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -59.766 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: 322 Temperature: 1.157143 Total energy: -778.346646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.346646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.737765 (E_RNA) where: Base-Base interactions energy: -565.374 where: short stacking energy: -224.002 Base-Backbone interact. energy: 2.697 local terms energy: -216.061220 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -62.174 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -780.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.319494 (E_RNA) where: Base-Base interactions energy: -553.271 where: short stacking energy: -226.266 Base-Backbone interact. energy: -1.066 local terms energy: -226.983174 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -670.157849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.157849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.664262 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -194.318 Base-Backbone interact. energy: 0.265 local terms energy: -188.529089 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -646.315829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.315829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.731911 (E_RNA) where: Base-Base interactions energy: -468.509 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.203 local terms energy: -178.019903 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -908.477500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.477500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.645370 (E_RNA) where: Base-Base interactions energy: -656.342 where: short stacking energy: -249.818 Base-Backbone interact. energy: 2.704 local terms energy: -255.007590 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -842.047913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.047913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.121741 (E_RNA) where: Base-Base interactions energy: -601.425 where: short stacking energy: -238.185 Base-Backbone interact. energy: -1.283 local terms energy: -241.414096 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -782.912427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.912427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.177745 (E_RNA) where: Base-Base interactions energy: -566.844 where: short stacking energy: -232.703 Base-Backbone interact. energy: -0.956 local terms energy: -215.377779 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -55.266 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: 323 Temperature: 1.092857 Total energy: -787.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.205633 (E_RNA) where: Base-Base interactions energy: -558.874 where: short stacking energy: -230.633 Base-Backbone interact. energy: -0.374 local terms energy: -228.958185 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -64.440 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -747.848189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.848189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.289973 (E_RNA) where: Base-Base interactions energy: -528.817 where: short stacking energy: -207.740 Base-Backbone interact. energy: -0.774 local terms energy: -218.698085 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -56.591 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: 7 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -678.260513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.260513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.383552 (E_RNA) where: Base-Base interactions energy: -481.061 where: short stacking energy: -191.544 Base-Backbone interact. energy: 0.850 local terms energy: -199.173151 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -49.546 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: 323 Temperature: 1.285714 Total energy: -703.768833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.768833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998486 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.454 local terms energy: -194.863785 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -658.021556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.021556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.543039 (E_RNA) where: Base-Base interactions energy: -480.467 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.287 local terms energy: -177.788486 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.387 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -870.718796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.718796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.710484 (E_RNA) where: Base-Base interactions energy: -620.665 where: short stacking energy: -251.045 Base-Backbone interact. energy: -0.504 local terms energy: -251.541069 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -869.879673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.879673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.419224 (E_RNA) where: Base-Base interactions energy: -614.243 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.597 local terms energy: -255.578662 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -66.840 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: 1 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -821.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.768448 (E_RNA) where: Base-Base interactions energy: -576.203 where: short stacking energy: -239.724 Base-Backbone interact. energy: -0.174 local terms energy: -245.390811 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -70.117 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -761.589008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.035278 (E_RNA) where: Base-Base interactions energy: -541.147 where: short stacking energy: -221.334 Base-Backbone interact. energy: -0.671 local terms energy: -220.216508 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -57.681 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: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -733.005665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.005665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.640494 (E_RNA) where: Base-Base interactions energy: -522.439 where: short stacking energy: -207.755 Base-Backbone interact. energy: -0.578 local terms energy: -210.623682 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -55.111 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -678.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.657893 (E_RNA) where: Base-Base interactions energy: -487.748 where: short stacking energy: -194.403 Base-Backbone interact. energy: -1.286 local terms energy: -190.623636 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -55.551 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -654.199705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.199705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.790219 (E_RNA) where: Base-Base interactions energy: -474.455 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.059 local terms energy: -180.275655 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -677.184850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.922724 (E_RNA) where: Base-Base interactions energy: -491.326 where: short stacking energy: -183.314 Base-Backbone interact. energy: 6.037 local terms energy: -192.633640 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -51.827 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -887.499229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.143896 (E_RNA) where: Base-Base interactions energy: -631.845 where: short stacking energy: -256.241 Base-Backbone interact. energy: -1.613 local terms energy: -255.685935 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -836.545637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.545637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.876445 (E_RNA) where: Base-Base interactions energy: -632.584 where: short stacking energy: -247.585 Base-Backbone interact. energy: -0.040 local terms energy: -204.252866 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -786.321768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.321768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.790476 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -228.012 Base-Backbone interact. energy: 2.750 local terms energy: -228.171534 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -62.252 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -770.259302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.259302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.748243 (E_RNA) where: Base-Base interactions energy: -552.604 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.279 local terms energy: -217.864982 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -738.045029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.045029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.551303 (E_RNA) where: Base-Base interactions energy: -514.011 where: short stacking energy: -217.041 Base-Backbone interact. energy: 0.658 local terms energy: -225.198867 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -54.492 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: 3 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -704.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.696740 (E_RNA) where: Base-Base interactions energy: -509.672 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.656 local terms energy: -194.368944 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.680 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -679.926115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.926115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.868622 (E_RNA) where: Base-Base interactions energy: -482.001 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.557 local terms energy: -198.310643 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.943 (S_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: 325 Temperature: 1.350000 Total energy: -713.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.549198 (E_RNA) where: Base-Base interactions energy: -521.057 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.941 local terms energy: -192.551667 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -888.543166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.543166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.893267 (E_RNA) where: Base-Base interactions energy: -619.979 where: short stacking energy: -252.957 Base-Backbone interact. energy: -1.436 local terms energy: -268.478775 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -853.005240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.005240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.476225 (E_RNA) where: Base-Base interactions energy: -612.931 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.283 local terms energy: -240.262228 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -61.997 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -803.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.737040 (E_RNA) where: Base-Base interactions energy: -555.075 where: short stacking energy: -240.150 Base-Backbone interact. energy: 0.061 local terms energy: -248.723321 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -67.307 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -777.184053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.184053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.393279 (E_RNA) where: Base-Base interactions energy: -560.477 where: short stacking energy: -212.775 Base-Backbone interact. energy: 0.033 local terms energy: -216.949882 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -59.090 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: 3 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -700.727645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.727645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.219272 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.677 local terms energy: -199.287534 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.454 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -707.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.798448 (E_RNA) where: Base-Base interactions energy: -501.878 where: short stacking energy: -204.203 Base-Backbone interact. energy: -0.427 local terms energy: -205.492761 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -52.998 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -718.339676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.690544 (E_RNA) where: Base-Base interactions energy: -509.662 where: short stacking energy: -192.107 Base-Backbone interact. energy: -0.399 local terms energy: -209.628999 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -650.130252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.130252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366731 (E_RNA) where: Base-Base interactions energy: -454.670 where: short stacking energy: -171.797 Base-Backbone interact. energy: -1.343 local terms energy: -195.354290 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 1.236 (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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -880.071777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.071777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.331223 (E_RNA) where: Base-Base interactions energy: -618.248 where: short stacking energy: -243.832 Base-Backbone interact. energy: -1.177 local terms energy: -262.906222 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -842.212963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.818892 (E_RNA) where: Base-Base interactions energy: -612.387 where: short stacking energy: -234.971 Base-Backbone interact. energy: -0.456 local terms energy: -229.976088 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -56.009 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -791.475112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.766053 (E_RNA) where: Base-Base interactions energy: -558.652 where: short stacking energy: -222.553 Base-Backbone interact. energy: -1.733 local terms energy: -231.380678 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -787.249076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.249076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.680597 (E_RNA) where: Base-Base interactions energy: -561.538 where: short stacking energy: -221.020 Base-Backbone interact. energy: -0.568 local terms energy: -225.574596 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -62.818 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -712.395863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.395863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.714087 (E_RNA) where: Base-Base interactions energy: -513.686 where: short stacking energy: -199.516 Base-Backbone interact. energy: -1.198 local terms energy: -197.829765 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -728.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.100312 (E_RNA) where: Base-Base interactions energy: -505.877 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.660 local terms energy: -222.563378 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -60.129 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: 4 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -712.443658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.443658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.608483 (E_RNA) where: Base-Base interactions energy: -509.152 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.512 local terms energy: -202.944438 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -662.453503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.453503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.443448 (E_RNA) where: Base-Base interactions energy: -478.059 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.862 local terms energy: -184.522199 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -42.509 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -862.039008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.039008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.175765 (E_RNA) where: Base-Base interactions energy: -613.768 where: short stacking energy: -245.002 Base-Backbone interact. energy: -2.255 local terms energy: -248.153014 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: 2.137 (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: 6 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -844.107974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.107974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.143516 (E_RNA) where: Base-Base interactions energy: -612.116 where: short stacking energy: -237.752 Base-Backbone interact. energy: -1.365 local terms energy: -230.662323 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -786.872194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.872194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.135572 (E_RNA) where: Base-Base interactions energy: -552.587 where: short stacking energy: -219.839 Base-Backbone interact. energy: -0.011 local terms energy: -234.537799 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -61.174 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: 1 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -785.919094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.494483 (E_RNA) where: Base-Base interactions energy: -552.256 where: short stacking energy: -226.056 Base-Backbone interact. energy: -2.828 local terms energy: -231.410341 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -61.940 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -732.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.456627 (E_RNA) where: Base-Base interactions energy: -521.148 where: short stacking energy: -221.779 Base-Backbone interact. energy: -1.606 local terms energy: -210.702940 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -56.530 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -684.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734485 (E_RNA) where: Base-Base interactions energy: -485.685 where: short stacking energy: -198.495 Base-Backbone interact. energy: 0.017 local terms energy: -199.066176 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -722.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.262839 (E_RNA) where: Base-Base interactions energy: -532.130 where: short stacking energy: -210.606 Base-Backbone interact. energy: -1.938 local terms energy: -190.195012 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -651.262599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.447728 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -181.469 Base-Backbone interact. energy: -1.533 local terms energy: -183.286741 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -874.586405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.586405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.524627 (E_RNA) where: Base-Base interactions energy: -616.182 where: short stacking energy: -250.138 Base-Backbone interact. energy: -3.978 local terms energy: -256.363894 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -846.063641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.311245 (E_RNA) where: Base-Base interactions energy: -610.317 where: short stacking energy: -231.749 Base-Backbone interact. energy: -0.563 local terms energy: -235.431231 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -790.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.384403 (E_RNA) where: Base-Base interactions energy: -563.383 where: short stacking energy: -224.050 Base-Backbone interact. energy: 0.353 local terms energy: -227.354792 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -780.740277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.740277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.050333 (E_RNA) where: Base-Base interactions energy: -555.691 where: short stacking energy: -220.176 Base-Backbone interact. energy: -1.481 local terms energy: -223.878056 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -55.081 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: 5 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -736.865103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.865103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.427211 (E_RNA) where: Base-Base interactions energy: -513.923 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.268 local terms energy: -223.236388 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -55.186 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: 329 Temperature: 1.221429 Total energy: -763.389263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.389263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.831456 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -224.330 Base-Backbone interact. energy: -1.577 local terms energy: -208.530275 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -61.898 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: 3 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -700.431410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.431410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.835457 (E_RNA) where: Base-Base interactions energy: -518.287 where: short stacking energy: -209.637 Base-Backbone interact. energy: -1.134 local terms energy: -181.414443 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -658.946484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.946484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.812318 (E_RNA) where: Base-Base interactions energy: -482.446 where: short stacking energy: -181.238 Base-Backbone interact. energy: -3.073 local terms energy: -174.293389 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -862.237187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.237187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.257457 (E_RNA) where: Base-Base interactions energy: -615.727 where: short stacking energy: -255.102 Base-Backbone interact. energy: -1.706 local terms energy: -246.824200 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -851.371132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.371132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.681154 (E_RNA) where: Base-Base interactions energy: -612.277 where: short stacking energy: -237.661 Base-Backbone interact. energy: -0.672 local terms energy: -238.732240 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -61.779 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -798.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.653884 (E_RNA) where: Base-Base interactions energy: -572.499 where: short stacking energy: -220.433 Base-Backbone interact. energy: 1.715 local terms energy: -227.870811 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -63.509 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: 8 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -797.551290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.551290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.885485 (E_RNA) where: Base-Base interactions energy: -549.466 where: short stacking energy: -217.211 Base-Backbone interact. energy: -0.732 local terms energy: -247.687773 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -64.501 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -774.360776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.360776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.735409 (E_RNA) where: Base-Base interactions energy: -549.025 where: short stacking energy: -230.271 Base-Backbone interact. energy: -0.819 local terms energy: -224.891837 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -55.904 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -713.464511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.464511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.199026 (E_RNA) where: Base-Base interactions energy: -505.849 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.790 local terms energy: -207.560255 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -52.760 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -694.397758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.397758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.969584 (E_RNA) where: Base-Base interactions energy: -484.701 where: short stacking energy: -195.200 Base-Backbone interact. energy: -1.548 local terms energy: -208.720446 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -48.760 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -663.000102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.000102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.606982 (E_RNA) where: Base-Base interactions energy: -470.716 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.889 local terms energy: -192.002106 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.889 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -872.875889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.875889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.788736 (E_RNA) where: Base-Base interactions energy: -629.342 where: short stacking energy: -249.937 Base-Backbone interact. energy: -1.310 local terms energy: -244.136525 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -868.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.802911 (E_RNA) where: Base-Base interactions energy: -623.659 where: short stacking energy: -245.942 Base-Backbone interact. energy: -0.037 local terms energy: -245.106881 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -61.057 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: 1 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -819.841910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.841910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.845744 (E_RNA) where: Base-Base interactions energy: -569.204 where: short stacking energy: -220.985 Base-Backbone interact. energy: -2.328 local terms energy: -249.313391 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -64.660 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -784.345929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.345929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.971002 (E_RNA) where: Base-Base interactions energy: -542.177 where: short stacking energy: -214.468 Base-Backbone interact. energy: 0.396 local terms energy: -243.190100 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -65.643 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -760.293639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.293639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.625138 (E_RNA) where: Base-Base interactions energy: -543.198 where: short stacking energy: -203.283 Base-Backbone interact. energy: -0.889 local terms energy: -216.538226 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -59.965 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: 5 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -701.402034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.402034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.666150 (E_RNA) where: Base-Base interactions energy: -491.853 where: short stacking energy: -191.703 Base-Backbone interact. energy: -0.549 local terms energy: -209.264229 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -698.419967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.419967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.049807 (E_RNA) where: Base-Base interactions energy: -504.282 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.382 local terms energy: -195.386060 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -663.239294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.239294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904994 (E_RNA) where: Base-Base interactions energy: -463.415 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.711 local terms energy: -200.779149 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 1.666 (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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -859.310965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.310965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.439290 (E_RNA) where: Base-Base interactions energy: -608.751 where: short stacking energy: -227.037 Base-Backbone interact. energy: -0.421 local terms energy: -250.266366 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -61.202 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: 2 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -872.614106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.614106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.701786 (E_RNA) where: Base-Base interactions energy: -621.193 where: short stacking energy: -239.977 Base-Backbone interact. energy: 0.209 local terms energy: -253.717357 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 2.088 (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: 1 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -828.591294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.591294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.117340 (E_RNA) where: Base-Base interactions energy: -588.128 where: short stacking energy: -228.919 Base-Backbone interact. energy: -1.479 local terms energy: -240.509682 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -787.183683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.010810 (E_RNA) where: Base-Base interactions energy: -563.668 where: short stacking energy: -223.697 Base-Backbone interact. energy: -0.378 local terms energy: -223.964733 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -63.030 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: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -752.617574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.039845 (E_RNA) where: Base-Base interactions energy: -537.796 where: short stacking energy: -220.812 Base-Backbone interact. energy: -0.939 local terms energy: -215.305104 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -717.682386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.682386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.847259 (E_RNA) where: Base-Base interactions energy: -521.117 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.279 local terms energy: -195.450658 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -55.722 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: 7 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -692.955689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.955689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.025380 (E_RNA) where: Base-Base interactions energy: -488.367 where: short stacking energy: -197.663 Base-Backbone interact. energy: 1.102 local terms energy: -206.760480 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -653.545074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.545074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.462659 (E_RNA) where: Base-Base interactions energy: -466.253 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.395 local terms energy: -187.814695 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -861.438249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.438249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.723637 (E_RNA) where: Base-Base interactions energy: -609.323 where: short stacking energy: -238.861 Base-Backbone interact. energy: -0.441 local terms energy: -251.959442 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -65.641 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: 2 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -877.322170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.322170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.815858 (E_RNA) where: Base-Base interactions energy: -624.958 where: short stacking energy: -247.752 Base-Backbone interact. energy: 0.079 local terms energy: -253.936573 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -74.322 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -823.138554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.138554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.248487 (E_RNA) where: Base-Base interactions energy: -575.527 where: short stacking energy: -233.204 Base-Backbone interact. energy: -0.813 local terms energy: -247.907738 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -803.636301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.636301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.825997 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -244.370 Base-Backbone interact. energy: 1.415 local terms energy: -212.340560 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -70.362 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: 8 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -745.342821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.342821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.894099 (E_RNA) where: Base-Base interactions energy: -538.342 where: short stacking energy: -214.960 Base-Backbone interact. energy: -2.057 local terms energy: -205.495819 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -703.385597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.385597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.332567 (E_RNA) where: Base-Base interactions energy: -491.226 where: short stacking energy: -196.383 Base-Backbone interact. energy: -1.748 local terms energy: -211.358558 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.947 (S_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: 333 Temperature: 1.285714 Total energy: -696.029142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.029142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.682140 (E_RNA) where: Base-Base interactions energy: -492.892 where: short stacking energy: -196.086 Base-Backbone interact. energy: -0.483 local terms energy: -203.307798 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -50.005 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -676.450237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.450237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.878918 (E_RNA) where: Base-Base interactions energy: -478.148 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.471 local terms energy: -198.259752 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -883.568638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.785155 (E_RNA) where: Base-Base interactions energy: -624.901 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.757 local terms energy: -260.126868 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -856.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.190386 (E_RNA) where: Base-Base interactions energy: -625.988 where: short stacking energy: -238.495 Base-Backbone interact. energy: -0.216 local terms energy: -230.986570 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -61.238 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -804.682420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.682420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.864418 (E_RNA) where: Base-Base interactions energy: -588.901 where: short stacking energy: -230.245 Base-Backbone interact. energy: -1.304 local terms energy: -214.659264 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -66.664 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: 4 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -804.562284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.562284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.961329 (E_RNA) where: Base-Base interactions energy: -582.831 where: short stacking energy: -239.642 Base-Backbone interact. energy: -0.154 local terms energy: -221.976266 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -67.605 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: 8 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -733.761453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.761453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.338636 (E_RNA) where: Base-Base interactions energy: -529.049 where: short stacking energy: -212.973 Base-Backbone interact. energy: 0.810 local terms energy: -206.100037 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -52.356 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -706.009146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.009146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.540337 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -204.657 Base-Backbone interact. energy: 0.433 local terms energy: -199.470532 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -47.526 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -691.402953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.057907 (E_RNA) where: Base-Base interactions energy: -499.854 where: short stacking energy: -198.743 Base-Backbone interact. energy: -0.435 local terms energy: -191.768923 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -54.140 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -655.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.648534 (E_RNA) where: Base-Base interactions energy: -464.050 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.626 local terms energy: -190.972285 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -878.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.189739 (E_RNA) where: Base-Base interactions energy: -619.700 where: short stacking energy: -241.295 Base-Backbone interact. energy: -1.276 local terms energy: -260.214177 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 2.360 (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: 6 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -855.761070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.761070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.112593 (E_RNA) where: Base-Base interactions energy: -601.162 where: short stacking energy: -242.654 Base-Backbone interact. energy: -1.309 local terms energy: -253.640763 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -803.093943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.093943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.886823 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -240.997 Base-Backbone interact. energy: -0.385 local terms energy: -236.696893 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -808.023330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.023330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.245811 (E_RNA) where: Base-Base interactions energy: -567.760 where: short stacking energy: -223.408 Base-Backbone interact. energy: 0.526 local terms energy: -241.011595 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -68.311 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: 8 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -759.064086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.621140 (E_RNA) where: Base-Base interactions energy: -552.635 where: short stacking energy: -213.576 Base-Backbone interact. energy: 0.189 local terms energy: -207.175200 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -56.526 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -707.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.890685 (E_RNA) where: Base-Base interactions energy: -502.698 where: short stacking energy: -196.809 Base-Backbone interact. energy: -0.242 local terms energy: -204.950517 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -691.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225756 (E_RNA) where: Base-Base interactions energy: -490.345 where: short stacking energy: -192.060 Base-Backbone interact. energy: -0.651 local terms energy: -201.230015 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -45.265 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -664.587831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.587831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.928488 (E_RNA) where: Base-Base interactions energy: -463.199 where: short stacking energy: -179.318 Base-Backbone interact. energy: 0.021 local terms energy: -201.751025 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -41.668 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -866.068356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.068356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.022947 (E_RNA) where: Base-Base interactions energy: -620.278 where: short stacking energy: -252.024 Base-Backbone interact. energy: -0.641 local terms energy: -247.103635 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -862.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.835003 (E_RNA) where: Base-Base interactions energy: -620.952 where: short stacking energy: -245.655 Base-Backbone interact. energy: -1.399 local terms energy: -240.483894 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -68.298 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: 4 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -809.265665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.265665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.861470 (E_RNA) where: Base-Base interactions energy: -587.728 where: short stacking energy: -239.234 Base-Backbone interact. energy: 3.279 local terms energy: -225.412212 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -61.913 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -796.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.315503 (E_RNA) where: Base-Base interactions energy: -561.022 where: short stacking energy: -230.393 Base-Backbone interact. energy: 0.398 local terms energy: -236.691947 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -65.995 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -759.571516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.571516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.733172 (E_RNA) where: Base-Base interactions energy: -547.910 where: short stacking energy: -226.575 Base-Backbone interact. energy: -0.648 local terms energy: -211.175080 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -63.113 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: 7 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -690.824947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.824947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.264355 (E_RNA) where: Base-Base interactions energy: -488.979 where: short stacking energy: -206.792 Base-Backbone interact. energy: -1.188 local terms energy: -203.097240 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -677.488464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.488464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.978347 (E_RNA) where: Base-Base interactions energy: -489.114 where: short stacking energy: -187.958 Base-Backbone interact. energy: -1.361 local terms energy: -187.503458 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.247 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -695.518176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.518176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.856365 (E_RNA) where: Base-Base interactions energy: -507.118 where: short stacking energy: -203.198 Base-Backbone interact. energy: -0.324 local terms energy: -188.414712 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -53.506 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -869.524724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.524724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.789779 (E_RNA) where: Base-Base interactions energy: -623.408 where: short stacking energy: -242.764 Base-Backbone interact. energy: -1.127 local terms energy: -248.254702 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -888.475376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.475376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.954577 (E_RNA) where: Base-Base interactions energy: -640.902 where: short stacking energy: -256.609 Base-Backbone interact. energy: -0.228 local terms energy: -247.825101 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -71.133 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -802.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.252619 (E_RNA) where: Base-Base interactions energy: -571.662 where: short stacking energy: -239.358 Base-Backbone interact. energy: -1.120 local terms energy: -230.470134 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -773.841626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.841626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.053973 (E_RNA) where: Base-Base interactions energy: -548.853 where: short stacking energy: -220.823 Base-Backbone interact. energy: -1.282 local terms energy: -223.918998 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -53.852 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: 1 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -762.650412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.650412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.275067 (E_RNA) where: Base-Base interactions energy: -525.243 where: short stacking energy: -216.101 Base-Backbone interact. energy: -0.871 local terms energy: -237.161227 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -60.613 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -690.857304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.857304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.914771 (E_RNA) where: Base-Base interactions energy: -480.830 where: short stacking energy: -201.670 Base-Backbone interact. energy: -1.765 local terms energy: -215.319617 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -715.349870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.349870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.939798 (E_RNA) where: Base-Base interactions energy: -505.577 where: short stacking energy: -204.310 Base-Backbone interact. energy: -0.297 local terms energy: -210.065833 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -49.749 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -698.225544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.225544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.994042 (E_RNA) where: Base-Base interactions energy: -502.560 where: short stacking energy: -203.143 Base-Backbone interact. energy: -1.110 local terms energy: -195.324930 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -53.210 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -888.233609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.233609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.425763 (E_RNA) where: Base-Base interactions energy: -643.315 where: short stacking energy: -259.608 Base-Backbone interact. energy: -0.602 local terms energy: -244.508958 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -68.874 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: 2 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -849.382276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.382276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.605574 (E_RNA) where: Base-Base interactions energy: -606.498 where: short stacking energy: -242.076 Base-Backbone interact. energy: -1.858 local terms energy: -244.249460 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -786.241977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.241977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.653225 (E_RNA) where: Base-Base interactions energy: -565.510 where: short stacking energy: -229.942 Base-Backbone interact. energy: -3.507 local terms energy: -217.636277 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -61.197 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -755.466206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.466206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.550914 (E_RNA) where: Base-Base interactions energy: -526.956 where: short stacking energy: -203.907 Base-Backbone interact. energy: -0.469 local terms energy: -228.126289 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -58.790 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: 1 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -747.585854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.585854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.477500 (E_RNA) where: Base-Base interactions energy: -523.262 where: short stacking energy: -213.144 Base-Backbone interact. energy: 0.194 local terms energy: -225.409852 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.892 (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: 7 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -671.099649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.099649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.668073 (E_RNA) where: Base-Base interactions energy: -476.853 where: short stacking energy: -184.801 Base-Backbone interact. energy: 0.002 local terms energy: -195.817231 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 1.568 (S_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: 338 Temperature: 1.285714 Total energy: -696.997379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.997379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.548378 (E_RNA) where: Base-Base interactions energy: -487.979 where: short stacking energy: -199.781 Base-Backbone interact. energy: -1.566 local terms energy: -208.003684 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -54.002 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -680.677552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.677552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.504526 (E_RNA) where: Base-Base interactions energy: -484.603 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.661 local terms energy: -196.240254 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -893.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.844319 (E_RNA) where: Base-Base interactions energy: -630.274 where: short stacking energy: -256.217 Base-Backbone interact. energy: -0.332 local terms energy: -263.238523 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -68.148 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -858.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.971248 (E_RNA) where: Base-Base interactions energy: -617.011 where: short stacking energy: -241.020 Base-Backbone interact. energy: -0.284 local terms energy: -244.676636 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: 3.175 (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: 4 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -809.224025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.224025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.538105 (E_RNA) where: Base-Base interactions energy: -571.267 where: short stacking energy: -235.397 Base-Backbone interact. energy: -0.965 local terms energy: -237.306360 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -781.794197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.794197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.495654 (E_RNA) where: Base-Base interactions energy: -558.468 where: short stacking energy: -228.161 Base-Backbone interact. energy: -0.977 local terms energy: -223.050650 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -60.794 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -755.939165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399121 (E_RNA) where: Base-Base interactions energy: -541.794 where: short stacking energy: -215.384 Base-Backbone interact. energy: 4.260 local terms energy: -218.865587 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -696.191578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.191578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.985591 (E_RNA) where: Base-Base interactions energy: -496.823 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.176 local terms energy: -200.986316 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -707.710464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.710464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.475100 (E_RNA) where: Base-Base interactions energy: -515.142 where: short stacking energy: -211.127 Base-Backbone interact. energy: -0.751 local terms energy: -192.581487 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -53.331 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -675.996279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.996279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.945370 (E_RNA) where: Base-Base interactions energy: -484.831 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.432 local terms energy: -191.682274 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -53.141 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -891.316618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.316618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.447554 (E_RNA) where: Base-Base interactions energy: -648.550 where: short stacking energy: -260.271 Base-Backbone interact. energy: -0.678 local terms energy: -242.220290 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -68.815 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: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -876.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.834463 (E_RNA) where: Base-Base interactions energy: -616.441 where: short stacking energy: -239.399 Base-Backbone interact. energy: -2.541 local terms energy: -259.851777 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 2.668 (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: 4 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -795.936392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.238889 (E_RNA) where: Base-Base interactions energy: -564.294 where: short stacking energy: -235.958 Base-Backbone interact. energy: -3.149 local terms energy: -228.795200 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -759.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.863975 (E_RNA) where: Base-Base interactions energy: -538.388 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.567 local terms energy: -220.909130 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -751.327709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.327709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.718498 (E_RNA) where: Base-Base interactions energy: -524.739 where: short stacking energy: -212.368 Base-Backbone interact. energy: 0.257 local terms energy: -227.236154 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -59.865 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -683.175898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.175898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.888324 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.875 local terms energy: -185.013342 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -53.754 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -693.776148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.776148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.700202 (E_RNA) where: Base-Base interactions energy: -515.602 where: short stacking energy: -199.027 Base-Backbone interact. energy: 1.151 local terms energy: -180.248730 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -631.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.581624 (E_RNA) where: Base-Base interactions energy: -466.704 where: short stacking energy: -186.515 Base-Backbone interact. energy: -0.956 local terms energy: -164.922167 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -41.387 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -867.259838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.259838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.571222 (E_RNA) where: Base-Base interactions energy: -627.927 where: short stacking energy: -250.253 Base-Backbone interact. energy: -0.423 local terms energy: -239.221542 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -875.413177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.413177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.878862 (E_RNA) where: Base-Base interactions energy: -634.017 where: short stacking energy: -243.902 Base-Backbone interact. energy: -1.181 local terms energy: -242.680784 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 2.466 (S_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: 341 Temperature: 1.028571 Total energy: -795.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.092532 (E_RNA) where: Base-Base interactions energy: -548.259 where: short stacking energy: -224.168 Base-Backbone interact. energy: 1.938 local terms energy: -249.771686 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -63.302 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: 8 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -804.448996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.448996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.805699 (E_RNA) where: Base-Base interactions energy: -559.764 where: short stacking energy: -227.528 Base-Backbone interact. energy: -0.748 local terms energy: -244.293782 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -62.104 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -751.318584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.318584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.831557 (E_RNA) where: Base-Base interactions energy: -546.237 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.256 local terms energy: -205.339322 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -725.868915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.868915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.213181 (E_RNA) where: Base-Base interactions energy: -516.415 where: short stacking energy: -202.610 Base-Backbone interact. energy: 1.880 local terms energy: -211.677968 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -45.834 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: 7 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -694.377505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.377505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.537742 (E_RNA) where: Base-Base interactions energy: -495.132 where: short stacking energy: -198.267 Base-Backbone interact. energy: -0.255 local terms energy: -199.151560 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -630.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457803 (E_RNA) where: Base-Base interactions energy: -467.908 where: short stacking energy: -185.624 Base-Backbone interact. energy: -1.224 local terms energy: -162.326256 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -880.669285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.669285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.928411 (E_RNA) where: Base-Base interactions energy: -628.830 where: short stacking energy: -244.854 Base-Backbone interact. energy: -2.249 local terms energy: -252.848906 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -854.619936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.619936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.906874 (E_RNA) where: Base-Base interactions energy: -610.577 where: short stacking energy: -231.327 Base-Backbone interact. energy: -0.770 local terms energy: -243.560567 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -787.820536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.820536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.658272 (E_RNA) where: Base-Base interactions energy: -552.757 where: short stacking energy: -224.366 Base-Backbone interact. energy: -0.423 local terms energy: -235.478259 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -59.686 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -770.589387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.589387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.110166 (E_RNA) where: Base-Base interactions energy: -544.855 where: short stacking energy: -219.456 Base-Backbone interact. energy: -0.417 local terms energy: -225.837985 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -60.456 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: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -757.374093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.374093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.701925 (E_RNA) where: Base-Base interactions energy: -550.115 where: short stacking energy: -222.609 Base-Backbone interact. energy: 1.493 local terms energy: -209.079265 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -52.463 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -708.463389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.463389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.114767 (E_RNA) where: Base-Base interactions energy: -510.038 where: short stacking energy: -195.066 Base-Backbone interact. energy: -2.979 local terms energy: -196.097988 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -45.480 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -653.473800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.473800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.397219 (E_RNA) where: Base-Base interactions energy: -478.497 where: short stacking energy: -188.074 Base-Backbone interact. energy: -0.549 local terms energy: -175.351670 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.923 (S_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: 342 Temperature: 1.350000 Total energy: -644.002562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.872043 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -197.051 Base-Backbone interact. energy: 0.365 local terms energy: -179.041052 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 2.869 (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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -878.501929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.501929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.838983 (E_RNA) where: Base-Base interactions energy: -623.116 where: short stacking energy: -241.461 Base-Backbone interact. energy: -1.361 local terms energy: -257.362588 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 3.337 (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: 6 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -853.644789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.644789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.818123 (E_RNA) where: Base-Base interactions energy: -615.455 where: short stacking energy: -239.511 Base-Backbone interact. energy: -0.373 local terms energy: -237.990572 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -64.922 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: 4 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -823.116804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.116804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.278734 (E_RNA) where: Base-Base interactions energy: -578.848 where: short stacking energy: -236.864 Base-Backbone interact. energy: 2.601 local terms energy: -247.031359 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -773.144298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.144298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.366765 (E_RNA) where: Base-Base interactions energy: -551.765 where: short stacking energy: -225.593 Base-Backbone interact. energy: 0.557 local terms energy: -222.158628 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -59.072 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: 343 Temperature: 1.157143 Total energy: -763.560868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.560868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.554735 (E_RNA) where: Base-Base interactions energy: -545.633 where: short stacking energy: -229.501 Base-Backbone interact. energy: -0.793 local terms energy: -218.128478 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -694.662001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.662001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.789244 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -193.382 Base-Backbone interact. energy: -1.299 local terms energy: -209.915569 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 1.127 (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: 3 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -705.519583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.965147 (E_RNA) where: Base-Base interactions energy: -499.388 where: short stacking energy: -193.482 Base-Backbone interact. energy: -1.072 local terms energy: -205.505091 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -51.115 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -668.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.851256 (E_RNA) where: Base-Base interactions energy: -480.449 where: short stacking energy: -195.867 Base-Backbone interact. energy: -1.266 local terms energy: -188.136373 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -46.315 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -884.439241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.439241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.569434 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -249.417 Base-Backbone interact. energy: -0.930 local terms energy: -253.581509 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 3.130 (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: 6 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -843.322106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.322106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.514915 (E_RNA) where: Base-Base interactions energy: -608.122 where: short stacking energy: -231.473 Base-Backbone interact. energy: -0.720 local terms energy: -234.672814 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -822.167846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.167846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.901584 (E_RNA) where: Base-Base interactions energy: -576.653 where: short stacking energy: -236.509 Base-Backbone interact. energy: -0.556 local terms energy: -245.693099 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -76.350 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: 8 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -768.034391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.034391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.676516 (E_RNA) where: Base-Base interactions energy: -553.005 where: short stacking energy: -232.184 Base-Backbone interact. energy: -0.607 local terms energy: -215.064904 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -56.697 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -729.665787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.234943 (E_RNA) where: Base-Base interactions energy: -532.405 where: short stacking energy: -208.820 Base-Backbone interact. energy: 5.151 local terms energy: -202.981238 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -49.782 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: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -725.966184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.966184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.463535 (E_RNA) where: Base-Base interactions energy: -532.253 where: short stacking energy: -220.707 Base-Backbone interact. energy: -1.233 local terms energy: -192.977741 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -684.875567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.875567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.557921 (E_RNA) where: Base-Base interactions energy: -487.585 where: short stacking energy: -194.452 Base-Backbone interact. energy: 0.255 local terms energy: -198.227828 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -670.577454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.236551 (E_RNA) where: Base-Base interactions energy: -488.523 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.573 local terms energy: -182.139976 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -49.590 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -879.520606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.520606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.260177 (E_RNA) where: Base-Base interactions energy: -620.728 where: short stacking energy: -247.599 Base-Backbone interact. energy: -2.596 local terms energy: -259.935957 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -863.476607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.476607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.583885 (E_RNA) where: Base-Base interactions energy: -607.588 where: short stacking energy: -247.669 Base-Backbone interact. energy: -0.153 local terms energy: -255.842331 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -842.311311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.311311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.516775 (E_RNA) where: Base-Base interactions energy: -605.377 where: short stacking energy: -229.488 Base-Backbone interact. energy: -0.371 local terms energy: -236.768222 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -766.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.386984 (E_RNA) where: Base-Base interactions energy: -541.213 where: short stacking energy: -208.373 Base-Backbone interact. energy: 0.599 local terms energy: -225.773162 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -51.343 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: 5 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -735.988263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.988263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.567951 (E_RNA) where: Base-Base interactions energy: -517.760 where: short stacking energy: -202.219 Base-Backbone interact. energy: -1.769 local terms energy: -217.039236 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -742.878999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.878999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.293301 (E_RNA) where: Base-Base interactions energy: -535.485 where: short stacking energy: -212.416 Base-Backbone interact. energy: -0.107 local terms energy: -207.701270 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -700.231718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.231718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.100785 (E_RNA) where: Base-Base interactions energy: -496.354 where: short stacking energy: -197.591 Base-Backbone interact. energy: 0.691 local terms energy: -205.437873 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.185 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -658.472840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.472840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.498483 (E_RNA) where: Base-Base interactions energy: -476.020 where: short stacking energy: -191.149 Base-Backbone interact. energy: -1.008 local terms energy: -182.470678 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -897.326892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.326892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.512757 (E_RNA) where: Base-Base interactions energy: -637.669 where: short stacking energy: -262.422 Base-Backbone interact. energy: -0.453 local terms energy: -261.390254 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -844.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.159257 (E_RNA) where: Base-Base interactions energy: -594.014 where: short stacking energy: -242.563 Base-Backbone interact. energy: -2.511 local terms energy: -248.634502 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -828.696937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.291165 (E_RNA) where: Base-Base interactions energy: -598.698 where: short stacking energy: -241.309 Base-Backbone interact. energy: 1.309 local terms energy: -231.901943 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -69.026 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -768.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.447261 (E_RNA) where: Base-Base interactions energy: -536.513 where: short stacking energy: -209.960 Base-Backbone interact. energy: -0.407 local terms energy: -231.526763 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -730.354698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.354698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.135349 (E_RNA) where: Base-Base interactions energy: -503.674 where: short stacking energy: -206.866 Base-Backbone interact. energy: -0.113 local terms energy: -227.348340 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.781 (S_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: 346 Temperature: 1.221429 Total energy: -727.874596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.159582 (E_RNA) where: Base-Base interactions energy: -521.656 where: short stacking energy: -206.000 Base-Backbone interact. energy: -0.829 local terms energy: -205.675395 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -50.535 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: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -700.945080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.945080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.369867 (E_RNA) where: Base-Base interactions energy: -501.221 where: short stacking energy: -193.859 Base-Backbone interact. energy: 1.803 local terms energy: -201.951639 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -47.449 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -653.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.832746 (E_RNA) where: Base-Base interactions energy: -458.730 where: short stacking energy: -190.262 Base-Backbone interact. energy: -0.823 local terms energy: -196.279305 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -881.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.466026 (E_RNA) where: Base-Base interactions energy: -616.599 where: short stacking energy: -249.219 Base-Backbone interact. energy: -0.365 local terms energy: -267.501868 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -852.711396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.711396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.065562 (E_RNA) where: Base-Base interactions energy: -603.271 where: short stacking energy: -246.276 Base-Backbone interact. energy: -1.062 local terms energy: -248.732557 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -68.933 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -817.324973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.324973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.586806 (E_RNA) where: Base-Base interactions energy: -582.681 where: short stacking energy: -233.673 Base-Backbone interact. energy: -0.917 local terms energy: -233.989077 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -70.229 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: 1 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -757.550497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.550497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.897624 (E_RNA) where: Base-Base interactions energy: -530.293 where: short stacking energy: -219.599 Base-Backbone interact. energy: -1.047 local terms energy: -226.557650 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -66.224 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -736.266703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.266703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.254891 (E_RNA) where: Base-Base interactions energy: -516.481 where: short stacking energy: -209.248 Base-Backbone interact. energy: -0.694 local terms energy: -220.079895 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -702.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.549147 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -194.396 Base-Backbone interact. energy: 0.571 local terms energy: -205.239184 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.716 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -701.565520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.565520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.292549 (E_RNA) where: Base-Base interactions energy: -496.706 where: short stacking energy: -200.698 Base-Backbone interact. energy: 2.815 local terms energy: -208.402196 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.522 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -679.227395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.227395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.920211 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -190.121 Base-Backbone interact. energy: 1.874 local terms energy: -202.131081 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -52.373 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -867.997596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.997596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.413252 (E_RNA) where: Base-Base interactions energy: -612.455 where: short stacking energy: -246.326 Base-Backbone interact. energy: -1.002 local terms energy: -257.956512 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -827.016797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.016797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.374425 (E_RNA) where: Base-Base interactions energy: -582.668 where: short stacking energy: -230.323 Base-Backbone interact. energy: -1.208 local terms energy: -243.497951 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -60.962 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: 4 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -822.747655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.747655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.125983 (E_RNA) where: Base-Base interactions energy: -587.520 where: short stacking energy: -234.907 Base-Backbone interact. energy: -0.615 local terms energy: -234.991157 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -758.822997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.822997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.040592 (E_RNA) where: Base-Base interactions energy: -530.182 where: short stacking energy: -216.341 Base-Backbone interact. energy: -1.004 local terms energy: -227.854913 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -65.166 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: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -728.149557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.544374 (E_RNA) where: Base-Base interactions energy: -525.935 where: short stacking energy: -203.842 Base-Backbone interact. energy: 0.168 local terms energy: -202.777662 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -686.908110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.908110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.427556 (E_RNA) where: Base-Base interactions energy: -499.741 where: short stacking energy: -207.390 Base-Backbone interact. energy: -0.082 local terms energy: -187.604525 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -687.774512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.774512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.347296 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -202.931 Base-Backbone interact. energy: -0.634 local terms energy: -190.311323 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.746 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -686.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.990045 (E_RNA) where: Base-Base interactions energy: -490.202 where: short stacking energy: -191.890 Base-Backbone interact. energy: -2.543 local terms energy: -194.244670 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.961 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -894.223167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.223167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.563156 (E_RNA) where: Base-Base interactions energy: -639.976 where: short stacking energy: -260.079 Base-Backbone interact. energy: 0.151 local terms energy: -257.738841 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 3.340 (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: 6 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -827.659431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.659431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.011413 (E_RNA) where: Base-Base interactions energy: -607.062 where: short stacking energy: -236.874 Base-Backbone interact. energy: -0.634 local terms energy: -220.315047 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -820.980547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.980547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.026487 (E_RNA) where: Base-Base interactions energy: -593.173 where: short stacking energy: -225.229 Base-Backbone interact. energy: 0.398 local terms energy: -228.251903 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -65.357 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: 1 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -773.026131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.026131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.556298 (E_RNA) where: Base-Base interactions energy: -544.731 where: short stacking energy: -222.234 Base-Backbone interact. energy: -1.477 local terms energy: -227.347379 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -58.232 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -727.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.266803 (E_RNA) where: Base-Base interactions energy: -521.246 where: short stacking energy: -205.329 Base-Backbone interact. energy: 0.814 local terms energy: -207.834645 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -696.370934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.860515 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -194.643 Base-Backbone interact. energy: -0.677 local terms energy: -205.673101 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -45.526 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: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -677.237607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.237607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.000517 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -198.321 Base-Backbone interact. energy: -1.024 local terms energy: -200.079713 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -47.666 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -679.696933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128380 (E_RNA) where: Base-Base interactions energy: -496.812 where: short stacking energy: -188.622 Base-Backbone interact. energy: -0.669 local terms energy: -182.647415 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -897.832082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.844110 (E_RNA) where: Base-Base interactions energy: -633.682 where: short stacking energy: -251.365 Base-Backbone interact. energy: -1.352 local terms energy: -265.809556 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 3.012 (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: 6 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -834.939712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.939712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.328287 (E_RNA) where: Base-Base interactions energy: -611.741 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.626 local terms energy: -222.961326 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -58.564 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: 1 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -811.975894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.975894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.320856 (E_RNA) where: Base-Base interactions energy: -567.904 where: short stacking energy: -235.484 Base-Backbone interact. energy: 1.113 local terms energy: -245.530791 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -788.130788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.130788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.421309 (E_RNA) where: Base-Base interactions energy: -556.255 where: short stacking energy: -223.013 Base-Backbone interact. energy: 3.921 local terms energy: -236.086646 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -738.815449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.815449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.116406 (E_RNA) where: Base-Base interactions energy: -525.224 where: short stacking energy: -200.073 Base-Backbone interact. energy: 0.611 local terms energy: -214.504163 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -717.386800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.386800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.768551 (E_RNA) where: Base-Base interactions energy: -502.779 where: short stacking energy: -198.797 Base-Backbone interact. energy: -0.679 local terms energy: -214.310352 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -48.321 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -695.135399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.609102 (E_RNA) where: Base-Base interactions energy: -505.425 where: short stacking energy: -192.235 Base-Backbone interact. energy: 0.095 local terms energy: -190.279643 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -44.388 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -659.220151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.220151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.225216 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -196.693 Base-Backbone interact. energy: 2.655 local terms energy: -166.221448 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 1.005 (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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -889.156489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.156489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.801354 (E_RNA) where: Base-Base interactions energy: -630.070 where: short stacking energy: -255.938 Base-Backbone interact. energy: -0.638 local terms energy: -261.094054 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -833.359591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.359591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.831332 (E_RNA) where: Base-Base interactions energy: -597.970 where: short stacking energy: -239.694 Base-Backbone interact. energy: -0.447 local terms energy: -235.414051 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -64.302 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: 1 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -786.527298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.527298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.941869 (E_RNA) where: Base-Base interactions energy: -557.152 where: short stacking energy: -226.492 Base-Backbone interact. energy: -0.419 local terms energy: -229.371115 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -826.569599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.569599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.581841 (E_RNA) where: Base-Base interactions energy: -590.433 where: short stacking energy: -234.944 Base-Backbone interact. energy: -0.268 local terms energy: -236.881358 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 1.012 (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: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -729.252455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.252455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.852395 (E_RNA) where: Base-Base interactions energy: -527.739 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.362 local terms energy: -201.751298 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.202 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: 7 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -720.322261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.322261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.432703 (E_RNA) where: Base-Base interactions energy: -520.385 where: short stacking energy: -191.964 Base-Backbone interact. energy: 1.367 local terms energy: -201.414552 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.353 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: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -683.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.123733 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -188.004 Base-Backbone interact. energy: -1.286 local terms energy: -190.343580 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -673.770100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.770100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.440534 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -184.683 Base-Backbone interact. energy: -1.330 local terms energy: -186.898595 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -886.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.924379 (E_RNA) where: Base-Base interactions energy: -636.621 where: short stacking energy: -250.461 Base-Backbone interact. energy: 0.357 local terms energy: -252.660779 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -842.619179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.619179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.738078 (E_RNA) where: Base-Base interactions energy: -606.329 where: short stacking energy: -239.932 Base-Backbone interact. energy: 0.411 local terms energy: -236.819988 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -839.454341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.454341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.766467 (E_RNA) where: Base-Base interactions energy: -595.741 where: short stacking energy: -247.708 Base-Backbone interact. energy: -1.559 local terms energy: -242.466450 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -71.598 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -768.674140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.674140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.052092 (E_RNA) where: Base-Base interactions energy: -557.998 where: short stacking energy: -239.527 Base-Backbone interact. energy: -1.324 local terms energy: -209.730280 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -741.395713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.395713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.745483 (E_RNA) where: Base-Base interactions energy: -532.141 where: short stacking energy: -213.490 Base-Backbone interact. energy: -0.903 local terms energy: -208.701437 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.896 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: 352 Temperature: 1.221429 Total energy: -706.739685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.739685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286228 (E_RNA) where: Base-Base interactions energy: -512.482 where: short stacking energy: -202.862 Base-Backbone interact. energy: -0.568 local terms energy: -194.235642 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -42.285 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: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -686.320800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.320800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.987019 (E_RNA) where: Base-Base interactions energy: -487.357 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.310 local terms energy: -199.319757 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -41.142 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -654.843751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.843751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.669638 (E_RNA) where: Base-Base interactions energy: -468.051 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.602 local terms energy: -187.016644 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -879.152526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.152526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.953623 (E_RNA) where: Base-Base interactions energy: -621.201 where: short stacking energy: -252.178 Base-Backbone interact. energy: -3.181 local terms energy: -257.572465 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -848.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.283864 (E_RNA) where: Base-Base interactions energy: -593.140 where: short stacking energy: -246.661 Base-Backbone interact. energy: 2.948 local terms energy: -258.092144 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -820.493607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.493607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.058049 (E_RNA) where: Base-Base interactions energy: -594.544 where: short stacking energy: -241.939 Base-Backbone interact. energy: -0.162 local terms energy: -226.352084 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -66.145 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -768.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.238030 (E_RNA) where: Base-Base interactions energy: -540.662 where: short stacking energy: -222.266 Base-Backbone interact. energy: 0.113 local terms energy: -228.688822 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -64.541 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: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -762.053081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.053081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.358856 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -216.303 Base-Backbone interact. energy: -0.419 local terms energy: -209.041774 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -724.392208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.392208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.855932 (E_RNA) where: Base-Base interactions energy: -510.918 where: short stacking energy: -206.008 Base-Backbone interact. energy: -0.412 local terms energy: -213.525750 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.464 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: 7 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -692.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.109805 (E_RNA) where: Base-Base interactions energy: -496.203 where: short stacking energy: -190.221 Base-Backbone interact. energy: -0.392 local terms energy: -196.514570 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -51.719 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -664.404748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.404748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.406325 (E_RNA) where: Base-Base interactions energy: -476.805 where: short stacking energy: -198.203 Base-Backbone interact. energy: -1.698 local terms energy: -186.902596 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.093 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -884.052681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.052681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.078381 (E_RNA) where: Base-Base interactions energy: -621.195 where: short stacking energy: -258.194 Base-Backbone interact. energy: 0.293 local terms energy: -263.176286 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -870.691845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.691845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.947126 (E_RNA) where: Base-Base interactions energy: -611.130 where: short stacking energy: -244.864 Base-Backbone interact. energy: -1.559 local terms energy: -261.257472 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: 3.255 (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: 6 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -826.097304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.097304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.230006 (E_RNA) where: Base-Base interactions energy: -590.267 where: short stacking energy: -236.419 Base-Backbone interact. energy: -0.282 local terms energy: -235.680947 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -790.334602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.334602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.825884 (E_RNA) where: Base-Base interactions energy: -563.086 where: short stacking energy: -240.878 Base-Backbone interact. energy: -1.212 local terms energy: -226.528736 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -67.592 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: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -747.906178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.906178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.156862 (E_RNA) where: Base-Base interactions energy: -530.336 where: short stacking energy: -205.473 Base-Backbone interact. energy: 0.754 local terms energy: -218.574634 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -54.007 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: 3 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -718.445337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.445337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.817738 (E_RNA) where: Base-Base interactions energy: -521.021 where: short stacking energy: -207.511 Base-Backbone interact. energy: -0.261 local terms energy: -197.535597 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -676.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.320772 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -191.611 Base-Backbone interact. energy: -0.782 local terms energy: -187.885331 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -702.187899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.187899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.555148 (E_RNA) where: Base-Base interactions energy: -499.143 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.656 local terms energy: -202.755793 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -867.944701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.944701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.070781 (E_RNA) where: Base-Base interactions energy: -599.624 where: short stacking energy: -242.657 Base-Backbone interact. energy: 0.070 local terms energy: -268.517068 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -74.089 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: 2 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -864.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.173288 (E_RNA) where: Base-Base interactions energy: -612.306 where: short stacking energy: -248.627 Base-Backbone interact. energy: -0.665 local terms energy: -254.202802 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 2.770 (S_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: 355 Temperature: 1.028571 Total energy: -834.684924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.684924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.849982 (E_RNA) where: Base-Base interactions energy: -596.599 where: short stacking energy: -232.656 Base-Backbone interact. energy: -0.256 local terms energy: -237.994655 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -69.107 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -755.984184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.532900 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -214.216 Base-Backbone interact. energy: -0.535 local terms energy: -230.351065 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -61.202 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -746.778111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.778111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.814655 (E_RNA) where: Base-Base interactions energy: -515.084 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.498 local terms energy: -231.232412 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -58.549 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -713.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.005169 (E_RNA) where: Base-Base interactions energy: -511.090 where: short stacking energy: -198.314 Base-Backbone interact. energy: -0.738 local terms energy: -202.176798 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -52.995 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -681.228052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.228052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813377 (E_RNA) where: Base-Base interactions energy: -480.871 where: short stacking energy: -185.436 Base-Backbone interact. energy: -0.667 local terms energy: -200.275197 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -48.826 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -674.625352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.625352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.258895 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -193.262 Base-Backbone interact. energy: -0.658 local terms energy: -185.610826 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -49.330 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -868.483514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.483514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.684246 (E_RNA) where: Base-Base interactions energy: -611.991 where: short stacking energy: -249.008 Base-Backbone interact. energy: -1.724 local terms energy: -254.968582 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -72.984 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: 2 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -872.938322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.938322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.643937 (E_RNA) where: Base-Base interactions energy: -623.076 where: short stacking energy: -255.306 Base-Backbone interact. energy: -0.854 local terms energy: -251.713515 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 2.706 (S_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: 356 Temperature: 1.028571 Total energy: -849.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.220963 (E_RNA) where: Base-Base interactions energy: -605.196 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.845 local terms energy: -243.179637 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -70.537 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: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -781.906261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.906261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.328960 (E_RNA) where: Base-Base interactions energy: -537.132 where: short stacking energy: -212.773 Base-Backbone interact. energy: -0.084 local terms energy: -245.112770 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -719.750107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.750107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.267322 (E_RNA) where: Base-Base interactions energy: -518.204 where: short stacking energy: -200.044 Base-Backbone interact. energy: 0.163 local terms energy: -202.226244 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -51.116 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -701.823622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.823622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.117478 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -188.012 Base-Backbone interact. energy: -2.334 local terms energy: -208.772340 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -45.423 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: 7 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -689.887296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.887296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.388915 (E_RNA) where: Base-Base interactions energy: -491.826 where: short stacking energy: -196.910 Base-Backbone interact. energy: -0.860 local terms energy: -197.702143 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -49.705 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -667.065118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.065118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.291527 (E_RNA) where: Base-Base interactions energy: -485.615 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.777 local terms energy: -180.899331 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -867.023881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.023881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.292638 (E_RNA) where: Base-Base interactions energy: -609.020 where: short stacking energy: -243.856 Base-Backbone interact. energy: -1.626 local terms energy: -256.646380 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -70.931 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: 2 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -871.300005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.300005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.042407 (E_RNA) where: Base-Base interactions energy: -614.920 where: short stacking energy: -252.645 Base-Backbone interact. energy: -2.082 local terms energy: -257.040615 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: 2.742 (S_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: 357 Temperature: 1.028571 Total energy: -822.981801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.981801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.244641 (E_RNA) where: Base-Base interactions energy: -599.922 where: short stacking energy: -227.117 Base-Backbone interact. energy: -1.557 local terms energy: -221.765666 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -58.832 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: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -786.565506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.565506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106386 (E_RNA) where: Base-Base interactions energy: -557.817 where: short stacking energy: -226.972 Base-Backbone interact. energy: -0.490 local terms energy: -228.799822 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -63.829 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -722.118814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.118814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.385275 (E_RNA) where: Base-Base interactions energy: -537.886 where: short stacking energy: -207.762 Base-Backbone interact. energy: 0.614 local terms energy: -185.113964 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -54.410 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: 7 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -698.717118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.717118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.563236 (E_RNA) where: Base-Base interactions energy: -503.984 where: short stacking energy: -207.936 Base-Backbone interact. energy: -1.351 local terms energy: -194.228284 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -683.758672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.758672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.989280 (E_RNA) where: Base-Base interactions energy: -494.057 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.394 local terms energy: -189.538345 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.367 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -663.620204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.620204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.074861 (E_RNA) where: Base-Base interactions energy: -477.172 where: short stacking energy: -181.408 Base-Backbone interact. energy: -1.667 local terms energy: -185.235862 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -880.377080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.377080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.500459 (E_RNA) where: Base-Base interactions energy: -627.166 where: short stacking energy: -249.112 Base-Backbone interact. energy: -1.147 local terms energy: -254.187633 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -849.611684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.611684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.916899 (E_RNA) where: Base-Base interactions energy: -606.527 where: short stacking energy: -245.655 Base-Backbone interact. energy: -1.075 local terms energy: -242.315134 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -823.953600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.953600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.230434 (E_RNA) where: Base-Base interactions energy: -602.781 where: short stacking energy: -241.360 Base-Backbone interact. energy: 3.405 local terms energy: -224.854438 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -796.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.226410 (E_RNA) where: Base-Base interactions energy: -569.030 where: short stacking energy: -232.504 Base-Backbone interact. energy: -0.275 local terms energy: -227.921772 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -65.604 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: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -762.539919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.539919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.068134 (E_RNA) where: Base-Base interactions energy: -530.104 where: short stacking energy: -220.533 Base-Backbone interact. energy: -1.331 local terms energy: -231.632265 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -61.274 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -683.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.306563 (E_RNA) where: Base-Base interactions energy: -486.524 where: short stacking energy: -180.440 Base-Backbone interact. energy: 0.861 local terms energy: -198.643907 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -670.377940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.409433 (E_RNA) where: Base-Base interactions energy: -487.150 where: short stacking energy: -177.572 Base-Backbone interact. energy: 0.484 local terms energy: -184.743346 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -709.924080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.924080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.212486 (E_RNA) where: Base-Base interactions energy: -523.132 where: short stacking energy: -197.545 Base-Backbone interact. energy: -2.254 local terms energy: -184.826426 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -884.802553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.802553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.810736 (E_RNA) where: Base-Base interactions energy: -628.946 where: short stacking energy: -251.316 Base-Backbone interact. energy: -1.355 local terms energy: -257.510211 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -862.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474878 (E_RNA) where: Base-Base interactions energy: -614.662 where: short stacking energy: -230.651 Base-Backbone interact. energy: -1.455 local terms energy: -247.357258 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -67.687 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -825.667573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.667573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.025093 (E_RNA) where: Base-Base interactions energy: -591.288 where: short stacking energy: -235.670 Base-Backbone interact. energy: -1.500 local terms energy: -233.237047 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -63.030 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: 1 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -761.579318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.579318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.208601 (E_RNA) where: Base-Base interactions energy: -539.598 where: short stacking energy: -215.286 Base-Backbone interact. energy: -0.970 local terms energy: -221.640257 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -772.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.033973 (E_RNA) where: Base-Base interactions energy: -536.600 where: short stacking energy: -215.674 Base-Backbone interact. energy: -0.746 local terms energy: -235.688521 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -672.383869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.383869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.902346 (E_RNA) where: Base-Base interactions energy: -475.846 where: short stacking energy: -190.012 Base-Backbone interact. energy: 1.814 local terms energy: -198.870176 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.464 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -677.520289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.520289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.088949 (E_RNA) where: Base-Base interactions energy: -509.186 where: short stacking energy: -201.588 Base-Backbone interact. energy: 0.116 local terms energy: -169.018683 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.959 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -676.026831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.026831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.755830 (E_RNA) where: Base-Base interactions energy: -502.912 where: short stacking energy: -191.361 Base-Backbone interact. energy: -0.986 local terms energy: -172.857606 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -45.175 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -879.802219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.508213 (E_RNA) where: Base-Base interactions energy: -634.057 where: short stacking energy: -253.414 Base-Backbone interact. energy: -0.931 local terms energy: -248.520295 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -843.313985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.313985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.659620 (E_RNA) where: Base-Base interactions energy: -596.749 where: short stacking energy: -223.705 Base-Backbone interact. energy: -0.568 local terms energy: -246.342733 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -66.823 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: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -832.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.345882 (E_RNA) where: Base-Base interactions energy: -603.485 where: short stacking energy: -239.086 Base-Backbone interact. energy: -0.703 local terms energy: -229.157553 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -62.489 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -772.726768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.726768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.149398 (E_RNA) where: Base-Base interactions energy: -541.398 where: short stacking energy: -211.179 Base-Backbone interact. energy: -1.855 local terms energy: -229.897104 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -769.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.494733 (E_RNA) where: Base-Base interactions energy: -552.260 where: short stacking energy: -221.296 Base-Backbone interact. energy: -0.786 local terms energy: -216.448214 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -60.545 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -716.122441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.122441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.640344 (E_RNA) where: Base-Base interactions energy: -520.539 where: short stacking energy: -205.133 Base-Backbone interact. energy: 3.622 local terms energy: -199.723850 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -53.201 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -667.047984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.047984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.524236 (E_RNA) where: Base-Base interactions energy: -504.564 where: short stacking energy: -189.799 Base-Backbone interact. energy: -1.102 local terms energy: -161.858722 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -45.169 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -665.173653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.173653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.944645 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -187.642 Base-Backbone interact. energy: -1.067 local terms energy: -182.145019 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -43.826 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -890.663123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.663123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.304958 (E_RNA) where: Base-Base interactions energy: -636.148 where: short stacking energy: -255.062 Base-Backbone interact. energy: -1.393 local terms energy: -255.763922 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -73.852 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -835.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.305966 (E_RNA) where: Base-Base interactions energy: -598.428 where: short stacking energy: -240.620 Base-Backbone interact. energy: -0.797 local terms energy: -237.080299 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -63.431 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: 4 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -817.331214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.010136 (E_RNA) where: Base-Base interactions energy: -565.592 where: short stacking energy: -234.389 Base-Backbone interact. energy: -1.432 local terms energy: -250.985836 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -65.500 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -759.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.860018 (E_RNA) where: Base-Base interactions energy: -528.269 where: short stacking energy: -214.201 Base-Backbone interact. energy: 0.695 local terms energy: -232.285500 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -57.936 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: 1 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -742.857010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.857010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.809978 (E_RNA) where: Base-Base interactions energy: -534.198 where: short stacking energy: -212.622 Base-Backbone interact. energy: -0.412 local terms energy: -209.200047 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -702.738049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.738049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.737890 (E_RNA) where: Base-Base interactions energy: -511.976 where: short stacking energy: -211.892 Base-Backbone interact. energy: -2.466 local terms energy: -189.296130 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -674.530468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.530468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.236087 (E_RNA) where: Base-Base interactions energy: -484.451 where: short stacking energy: -192.221 Base-Backbone interact. energy: 1.796 local terms energy: -192.580835 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -41.854 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -665.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.051197 (E_RNA) where: Base-Base interactions energy: -493.395 where: short stacking energy: -203.101 Base-Backbone interact. energy: -0.908 local terms energy: -171.748457 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -45.699 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -873.137810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.137810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.141292 (E_RNA) where: Base-Base interactions energy: -626.711 where: short stacking energy: -251.612 Base-Backbone interact. energy: 0.182 local terms energy: -249.612035 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -844.782331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.782331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.284149 (E_RNA) where: Base-Base interactions energy: -613.242 where: short stacking energy: -256.234 Base-Backbone interact. energy: 0.296 local terms energy: -232.338234 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -68.889 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -822.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.039247 (E_RNA) where: Base-Base interactions energy: -582.902 where: short stacking energy: -236.900 Base-Backbone interact. energy: -1.021 local terms energy: -239.116819 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -763.718430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.718430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.977248 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -210.990 Base-Backbone interact. energy: -0.963 local terms energy: -227.221622 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -55.283 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: 1 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -750.398721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.590463 (E_RNA) where: Base-Base interactions energy: -542.221 where: short stacking energy: -228.550 Base-Backbone interact. energy: -1.637 local terms energy: -206.732004 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -61.284 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: 7 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -704.795547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.795547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960019 (E_RNA) where: Base-Base interactions energy: -499.870 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.843 local terms energy: -204.247149 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -668.339320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.339320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.021182 (E_RNA) where: Base-Base interactions energy: -498.881 where: short stacking energy: -185.747 Base-Backbone interact. energy: -1.130 local terms energy: -169.010209 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -654.691043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.691043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.634193 (E_RNA) where: Base-Base interactions energy: -477.910 where: short stacking energy: -175.868 Base-Backbone interact. energy: -2.043 local terms energy: -175.681089 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.943 (S_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: 363 Temperature: 0.900000 Total energy: -884.810262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.810262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.570080 (E_RNA) where: Base-Base interactions energy: -627.392 where: short stacking energy: -254.073 Base-Backbone interact. energy: -1.778 local terms energy: -258.400473 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -860.011370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.011370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.523702 (E_RNA) where: Base-Base interactions energy: -609.766 where: short stacking energy: -249.185 Base-Backbone interact. energy: -1.952 local terms energy: -248.805053 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -70.913 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: 4 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -822.162239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.162239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.973597 (E_RNA) where: Base-Base interactions energy: -581.336 where: short stacking energy: -230.344 Base-Backbone interact. energy: -1.818 local terms energy: -239.819632 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.811 (S_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: 363 Temperature: 1.092857 Total energy: -780.063013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.063013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.073255 (E_RNA) where: Base-Base interactions energy: -573.546 where: short stacking energy: -221.401 Base-Backbone interact. energy: -1.567 local terms energy: -204.960249 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -50.853 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: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -732.236724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.236724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.752159 (E_RNA) where: Base-Base interactions energy: -530.262 where: short stacking energy: -204.640 Base-Backbone interact. energy: -1.008 local terms energy: -201.482811 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.006 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: 7 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -720.679169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.256729 (E_RNA) where: Base-Base interactions energy: -512.973 where: short stacking energy: -209.876 Base-Backbone interact. energy: -1.129 local terms energy: -207.154384 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -660.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.567179 (E_RNA) where: Base-Base interactions energy: -477.087 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.435 local terms energy: -184.045338 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 1.102 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -672.706547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.706547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.094456 (E_RNA) where: Base-Base interactions energy: -480.632 where: short stacking energy: -188.999 Base-Backbone interact. energy: -0.474 local terms energy: -191.989005 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -49.574 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -891.692619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.692619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.428573 (E_RNA) where: Base-Base interactions energy: -645.519 where: short stacking energy: -255.361 Base-Backbone interact. energy: -0.930 local terms energy: -247.979518 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -829.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.715699 (E_RNA) where: Base-Base interactions energy: -583.209 where: short stacking energy: -236.305 Base-Backbone interact. energy: -0.127 local terms energy: -246.378818 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -66.615 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: 4 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -833.909226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.909226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.222312 (E_RNA) where: Base-Base interactions energy: -584.940 where: short stacking energy: -239.055 Base-Backbone interact. energy: -0.340 local terms energy: -248.942304 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -780.933922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.933922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.125922 (E_RNA) where: Base-Base interactions energy: -565.388 where: short stacking energy: -227.359 Base-Backbone interact. energy: 0.815 local terms energy: -216.552868 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -719.978346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.978346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.235229 (E_RNA) where: Base-Base interactions energy: -514.386 where: short stacking energy: -206.409 Base-Backbone interact. energy: -0.754 local terms energy: -205.095258 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -44.487 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: 8 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -709.453828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.453828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.280860 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -201.331 Base-Backbone interact. energy: 1.300 local terms energy: -199.053353 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -645.017429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.017429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.717953 (E_RNA) where: Base-Base interactions energy: -471.999 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.010 local terms energy: -173.708850 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -45.107 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -662.260275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.260275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.834109 (E_RNA) where: Base-Base interactions energy: -473.725 where: short stacking energy: -181.717 Base-Backbone interact. energy: 1.894 local terms energy: -191.003590 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.899 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -870.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.209868 (E_RNA) where: Base-Base interactions energy: -620.764 where: short stacking energy: -242.536 Base-Backbone interact. energy: -0.915 local terms energy: -252.530294 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -824.581908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.581908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.757152 (E_RNA) where: Base-Base interactions energy: -578.660 where: short stacking energy: -233.439 Base-Backbone interact. energy: 4.136 local terms energy: -250.233427 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -67.481 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: 6 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -803.339351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.339351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.804376 (E_RNA) where: Base-Base interactions energy: -589.871 where: short stacking energy: -238.890 Base-Backbone interact. energy: -0.738 local terms energy: -213.195712 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -63.370 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -776.157967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.157967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.639768 (E_RNA) where: Base-Base interactions energy: -546.729 where: short stacking energy: -221.839 Base-Backbone interact. energy: -0.760 local terms energy: -229.150926 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -59.081 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -744.951043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.951043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.312548 (E_RNA) where: Base-Base interactions energy: -520.417 where: short stacking energy: -213.767 Base-Backbone interact. energy: 3.238 local terms energy: -228.132768 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -60.151 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -722.294783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.843403 (E_RNA) where: Base-Base interactions energy: -514.852 where: short stacking energy: -200.143 Base-Backbone interact. energy: -1.189 local terms energy: -206.802004 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -656.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.836003 (E_RNA) where: Base-Base interactions energy: -477.984 where: short stacking energy: -183.409 Base-Backbone interact. energy: -1.079 local terms energy: -178.772575 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -658.993703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.993703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.448103 (E_RNA) where: Base-Base interactions energy: -474.601 where: short stacking energy: -195.432 Base-Backbone interact. energy: 1.697 local terms energy: -186.543651 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -873.582167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.582167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.746439 (E_RNA) where: Base-Base interactions energy: -627.007 where: short stacking energy: -248.151 Base-Backbone interact. energy: 0.316 local terms energy: -250.056216 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 3.164 (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: 4 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -849.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.036255 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -246.449 Base-Backbone interact. energy: 0.069 local terms energy: -254.263519 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -64.037 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: 6 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -779.567981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.567981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.806662 (E_RNA) where: Base-Base interactions energy: -546.426 where: short stacking energy: -211.721 Base-Backbone interact. energy: -0.908 local terms energy: -232.471837 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -59.008 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: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -774.176449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.176449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.692515 (E_RNA) where: Base-Base interactions energy: -563.688 where: short stacking energy: -213.943 Base-Backbone interact. energy: -0.967 local terms energy: -210.038059 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -733.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.543990 (E_RNA) where: Base-Base interactions energy: -520.066 where: short stacking energy: -196.634 Base-Backbone interact. energy: -1.189 local terms energy: -212.289069 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -45.250 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: 7 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -720.300368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.300368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.678271 (E_RNA) where: Base-Base interactions energy: -503.919 where: short stacking energy: -204.552 Base-Backbone interact. energy: 0.055 local terms energy: -216.814302 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -662.270643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.270643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.773988 (E_RNA) where: Base-Base interactions energy: -477.857 where: short stacking energy: -197.083 Base-Backbone interact. energy: -0.673 local terms energy: -184.244192 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -38.505 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -652.738662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.738662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652257 (E_RNA) where: Base-Base interactions energy: -466.250 where: short stacking energy: -179.023 Base-Backbone interact. energy: -0.567 local terms energy: -186.835274 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.914 (S_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: 367 Temperature: 0.900000 Total energy: -886.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.781027 (E_RNA) where: Base-Base interactions energy: -634.157 where: short stacking energy: -251.618 Base-Backbone interact. energy: -2.058 local terms energy: -252.566175 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -803.827879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.827879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.214601 (E_RNA) where: Base-Base interactions energy: -560.358 where: short stacking energy: -212.923 Base-Backbone interact. energy: -0.636 local terms energy: -243.220470 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -818.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.754554 (E_RNA) where: Base-Base interactions energy: -585.589 where: short stacking energy: -237.408 Base-Backbone interact. energy: -1.716 local terms energy: -231.449532 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -760.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.455332 (E_RNA) where: Base-Base interactions energy: -556.941 where: short stacking energy: -213.268 Base-Backbone interact. energy: -0.478 local terms energy: -203.035686 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -53.579 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -745.924361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.883839 (E_RNA) where: Base-Base interactions energy: -512.145 where: short stacking energy: -198.412 Base-Backbone interact. energy: -2.048 local terms energy: -232.690623 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.959 (S_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: 367 Temperature: 1.221429 Total energy: -733.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.213387 (E_RNA) where: Base-Base interactions energy: -532.244 where: short stacking energy: -219.496 Base-Backbone interact. energy: -0.188 local terms energy: -201.782195 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -54.796 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -685.820135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.820135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.263545 (E_RNA) where: Base-Base interactions energy: -494.158 where: short stacking energy: -207.608 Base-Backbone interact. energy: -0.564 local terms energy: -191.541193 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -59.404 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -654.744259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.744259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.800805 (E_RNA) where: Base-Base interactions energy: -469.792 where: short stacking energy: -169.088 Base-Backbone interact. energy: 0.080 local terms energy: -186.088928 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -889.676102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.676102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.308580 (E_RNA) where: Base-Base interactions energy: -634.953 where: short stacking energy: -255.123 Base-Backbone interact. energy: -1.485 local terms energy: -254.870339 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -806.529715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.529715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.693714 (E_RNA) where: Base-Base interactions energy: -574.791 where: short stacking energy: -229.188 Base-Backbone interact. energy: -0.936 local terms energy: -230.966971 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -776.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.657255 (E_RNA) where: Base-Base interactions energy: -569.578 where: short stacking energy: -232.556 Base-Backbone interact. energy: 4.227 local terms energy: -211.305881 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -61.347 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -785.364419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.364419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.342088 (E_RNA) where: Base-Base interactions energy: -571.150 where: short stacking energy: -233.136 Base-Backbone interact. energy: -1.068 local terms energy: -214.124066 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -738.118311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.118311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.203475 (E_RNA) where: Base-Base interactions energy: -534.351 where: short stacking energy: -194.299 Base-Backbone interact. energy: -0.842 local terms energy: -203.010257 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -704.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.349880 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.093 local terms energy: -202.697851 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -671.049883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.049883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.683603 (E_RNA) where: Base-Base interactions energy: -478.544 where: short stacking energy: -188.499 Base-Backbone interact. energy: -1.436 local terms energy: -191.704156 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -54.673 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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -666.112147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.112147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.593603 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.794 local terms energy: -211.763252 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -890.420217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.420217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.462353 (E_RNA) where: Base-Base interactions energy: -643.379 where: short stacking energy: -254.008 Base-Backbone interact. energy: -0.312 local terms energy: -248.770975 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: 2.042 (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: 1 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -824.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.267288 (E_RNA) where: Base-Base interactions energy: -591.793 where: short stacking energy: -237.794 Base-Backbone interact. energy: -1.157 local terms energy: -231.317598 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -59.598 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: 6 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -808.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.352274 (E_RNA) where: Base-Base interactions energy: -582.369 where: short stacking energy: -231.174 Base-Backbone interact. energy: -1.011 local terms energy: -225.972827 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -794.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.609106 (E_RNA) where: Base-Base interactions energy: -571.966 where: short stacking energy: -225.975 Base-Backbone interact. energy: -1.284 local terms energy: -221.359652 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -61.445 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: 369 Temperature: 1.157143 Total energy: -760.770030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.770030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.009791 (E_RNA) where: Base-Base interactions energy: -536.311 where: short stacking energy: -208.843 Base-Backbone interact. energy: 0.943 local terms energy: -225.642356 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -64.335 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: 7 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -705.142439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.142439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.760856 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.942 local terms energy: -214.069704 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 1.618 (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: 3 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -674.258391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.258391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.843792 (E_RNA) where: Base-Base interactions energy: -493.334 where: short stacking energy: -187.752 Base-Backbone interact. energy: -0.918 local terms energy: -180.591768 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.636 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -655.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.619981 (E_RNA) where: Base-Base interactions energy: -473.660 where: short stacking energy: -175.283 Base-Backbone interact. energy: -1.620 local terms energy: -180.339679 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -39.899 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -889.212269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.212269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.636536 (E_RNA) where: Base-Base interactions energy: -628.648 where: short stacking energy: -250.571 Base-Backbone interact. energy: -1.715 local terms energy: -261.273419 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 2.424 (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: 1 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -816.063734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.063734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.455133 (E_RNA) where: Base-Base interactions energy: -584.203 where: short stacking energy: -233.290 Base-Backbone interact. energy: -1.237 local terms energy: -231.014926 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -67.511 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: 6 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -790.957833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.957833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.321357 (E_RNA) where: Base-Base interactions energy: -569.296 where: short stacking energy: -222.835 Base-Backbone interact. energy: -1.167 local terms energy: -220.858708 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -61.174 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -794.227633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.227633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.727840 (E_RNA) where: Base-Base interactions energy: -567.251 where: short stacking energy: -223.442 Base-Backbone interact. energy: 2.210 local terms energy: -229.686892 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -60.363 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: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -762.742598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.742598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.378817 (E_RNA) where: Base-Base interactions energy: -542.132 where: short stacking energy: -217.957 Base-Backbone interact. energy: 0.080 local terms energy: -221.326370 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -705.369855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.759933 (E_RNA) where: Base-Base interactions energy: -503.681 where: short stacking energy: -191.591 Base-Backbone interact. energy: -1.067 local terms energy: -201.011588 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -45.055 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -710.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.254246 (E_RNA) where: Base-Base interactions energy: -509.660 where: short stacking energy: -214.302 Base-Backbone interact. energy: -1.876 local terms energy: -199.718715 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -681.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.544490 (E_RNA) where: Base-Base interactions energy: -487.582 where: short stacking energy: -188.793 Base-Backbone interact. energy: -1.073 local terms energy: -193.889477 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.915 (S_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: 371 Temperature: 0.900000 Total energy: -887.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.982508 (E_RNA) where: Base-Base interactions energy: -632.956 where: short stacking energy: -254.415 Base-Backbone interact. energy: -0.941 local terms energy: -255.086105 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 1.759 (S_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: 371 Temperature: 0.964286 Total energy: -800.285590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.285590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.916782 (E_RNA) where: Base-Base interactions energy: -563.240 where: short stacking energy: -226.118 Base-Backbone interact. energy: -0.343 local terms energy: -237.333631 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -62.219 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: 6 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -791.745258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.745258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.951282 (E_RNA) where: Base-Base interactions energy: -569.240 where: short stacking energy: -216.827 Base-Backbone interact. energy: -0.933 local terms energy: -221.778624 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -789.922794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.922794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.479964 (E_RNA) where: Base-Base interactions energy: -556.642 where: short stacking energy: -220.432 Base-Backbone interact. energy: -0.169 local terms energy: -233.668577 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -64.336 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -794.723380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.723380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.072449 (E_RNA) where: Base-Base interactions energy: -577.330 where: short stacking energy: -233.400 Base-Backbone interact. energy: -1.824 local terms energy: -215.918819 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -712.843358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.843358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.501271 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -203.299 Base-Backbone interact. energy: -1.137 local terms energy: -205.211760 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -56.690 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -712.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.495636 (E_RNA) where: Base-Base interactions energy: -521.025 where: short stacking energy: -194.624 Base-Backbone interact. energy: -1.664 local terms energy: -189.806622 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -668.349537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.349537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.971039 (E_RNA) where: Base-Base interactions energy: -486.006 where: short stacking energy: -179.845 Base-Backbone interact. energy: -2.119 local terms energy: -180.846132 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -888.087807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.087807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.946867 (E_RNA) where: Base-Base interactions energy: -643.924 where: short stacking energy: -255.918 Base-Backbone interact. energy: -1.410 local terms energy: -244.612499 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -831.629357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.629357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.885128 (E_RNA) where: Base-Base interactions energy: -590.301 where: short stacking energy: -249.602 Base-Backbone interact. energy: 0.698 local terms energy: -242.282230 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -72.518 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: 8 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -777.438631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.438631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.880850 (E_RNA) where: Base-Base interactions energy: -553.606 where: short stacking energy: -219.186 Base-Backbone interact. energy: -1.170 local terms energy: -223.105023 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -54.039 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -805.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.950527 (E_RNA) where: Base-Base interactions energy: -586.336 where: short stacking energy: -233.287 Base-Backbone interact. energy: -2.435 local terms energy: -217.179351 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -757.137520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.137520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.010205 (E_RNA) where: Base-Base interactions energy: -527.576 where: short stacking energy: -214.299 Base-Backbone interact. energy: 0.178 local terms energy: -230.611888 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -57.162 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: 5 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -701.930850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.930850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.375081 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -188.227 Base-Backbone interact. energy: 0.362 local terms energy: -205.384723 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -703.365172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.365172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.268512 (E_RNA) where: Base-Base interactions energy: -501.272 where: short stacking energy: -187.998 Base-Backbone interact. energy: 1.326 local terms energy: -204.321685 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -52.176 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -648.483094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.483094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.305584 (E_RNA) where: Base-Base interactions energy: -473.165 where: short stacking energy: -192.602 Base-Backbone interact. energy: -0.979 local terms energy: -175.162358 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -892.440805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.440805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.527639 (E_RNA) where: Base-Base interactions energy: -637.943 where: short stacking energy: -258.599 Base-Backbone interact. energy: -2.441 local terms energy: -254.143252 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 2.087 (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: 1 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -831.670170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.670170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.092325 (E_RNA) where: Base-Base interactions energy: -586.329 where: short stacking energy: -246.612 Base-Backbone interact. energy: -1.590 local terms energy: -244.172785 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -70.064 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -803.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.778329 (E_RNA) where: Base-Base interactions energy: -560.943 where: short stacking energy: -228.435 Base-Backbone interact. energy: -1.890 local terms energy: -240.945501 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -807.986481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.986481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.262071 (E_RNA) where: Base-Base interactions energy: -582.948 where: short stacking energy: -235.501 Base-Backbone interact. energy: 0.305 local terms energy: -225.619337 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -66.433 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: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -778.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.964895 (E_RNA) where: Base-Base interactions energy: -535.958 where: short stacking energy: -222.843 Base-Backbone interact. energy: -1.231 local terms energy: -241.776322 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -61.321 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -693.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.799091 (E_RNA) where: Base-Base interactions energy: -491.209 where: short stacking energy: -193.929 Base-Backbone interact. energy: 0.319 local terms energy: -202.909661 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -57.304 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: 7 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -681.734055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.734055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.157725 (E_RNA) where: Base-Base interactions energy: -484.158 where: short stacking energy: -186.239 Base-Backbone interact. energy: 1.126 local terms energy: -201.126505 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -640.618603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.618603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.102623 (E_RNA) where: Base-Base interactions energy: -470.396 where: short stacking energy: -181.506 Base-Backbone interact. energy: -0.973 local terms energy: -169.734194 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -886.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.224225 (E_RNA) where: Base-Base interactions energy: -629.394 where: short stacking energy: -257.664 Base-Backbone interact. energy: -2.143 local terms energy: -257.687186 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 2.372 (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: 1 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -823.144967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.144967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.738183 (E_RNA) where: Base-Base interactions energy: -575.630 where: short stacking energy: -240.093 Base-Backbone interact. energy: -0.261 local terms energy: -247.847671 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -73.358 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: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -786.432849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.432849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.880962 (E_RNA) where: Base-Base interactions energy: -553.934 where: short stacking energy: -225.551 Base-Backbone interact. energy: -0.078 local terms energy: -232.868296 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -786.656112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.656112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.870181 (E_RNA) where: Base-Base interactions energy: -563.449 where: short stacking energy: -223.575 Base-Backbone interact. energy: -0.572 local terms energy: -222.849297 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -59.004 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: 5 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -722.048197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.048197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.627619 (E_RNA) where: Base-Base interactions energy: -507.065 where: short stacking energy: -192.966 Base-Backbone interact. energy: -0.417 local terms energy: -215.146120 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -53.395 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -747.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.266868 (E_RNA) where: Base-Base interactions energy: -539.166 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.973 local terms energy: -208.128476 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -63.028 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -685.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.899919 (E_RNA) where: Base-Base interactions energy: -487.045 where: short stacking energy: -198.739 Base-Backbone interact. energy: -0.598 local terms energy: -199.257260 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -643.725910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.725910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.542812 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.442 local terms energy: -162.127646 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -44.614 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -887.750477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.750477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.355600 (E_RNA) where: Base-Base interactions energy: -637.442 where: short stacking energy: -248.009 Base-Backbone interact. energy: -1.373 local terms energy: -251.541000 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: 2.605 (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: 1 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -836.067068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.067068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.265235 (E_RNA) where: Base-Base interactions energy: -596.410 where: short stacking energy: -258.576 Base-Backbone interact. energy: 0.175 local terms energy: -240.029871 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -67.986 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -773.836034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.836034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.446162 (E_RNA) where: Base-Base interactions energy: -534.903 where: short stacking energy: -215.767 Base-Backbone interact. energy: 1.267 local terms energy: -240.810169 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -62.347 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -810.485106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.485106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.995190 (E_RNA) where: Base-Base interactions energy: -579.260 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.716 local terms energy: -231.019054 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -714.818487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.272955 (E_RNA) where: Base-Base interactions energy: -515.441 where: short stacking energy: -210.105 Base-Backbone interact. energy: -1.303 local terms energy: -198.529806 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.246 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: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -742.262107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.262107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.733690 (E_RNA) where: Base-Base interactions energy: -527.855 where: short stacking energy: -219.285 Base-Backbone interact. energy: -1.095 local terms energy: -214.783190 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 1.472 (S_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: 375 Temperature: 1.285714 Total energy: -725.047673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.047673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.407262 (E_RNA) where: Base-Base interactions energy: -528.498 where: short stacking energy: -202.248 Base-Backbone interact. energy: -1.415 local terms energy: -195.494273 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.151 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -637.869769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.869769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506355 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.411 local terms energy: -188.396798 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 2.637 (S_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: 376 Temperature: 0.900000 Total energy: -883.601993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.601993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.652855 (E_RNA) where: Base-Base interactions energy: -614.090 where: short stacking energy: -243.910 Base-Backbone interact. energy: -1.771 local terms energy: -270.790993 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -815.340416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.340416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.297934 (E_RNA) where: Base-Base interactions energy: -570.565 where: short stacking energy: -239.664 Base-Backbone interact. energy: -0.430 local terms energy: -245.303248 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -67.106 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -791.510885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.510885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.103682 (E_RNA) where: Base-Base interactions energy: -576.612 where: short stacking energy: -222.831 Base-Backbone interact. energy: 0.207 local terms energy: -215.697867 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -778.953159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.953159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.498074 (E_RNA) where: Base-Base interactions energy: -529.772 where: short stacking energy: -215.276 Base-Backbone interact. energy: 0.540 local terms energy: -250.266119 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -730.282247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.282247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.733539 (E_RNA) where: Base-Base interactions energy: -538.317 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.988 local terms energy: -192.428411 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 1.451 (S_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: 376 Temperature: 1.221429 Total energy: -709.854299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.854299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.582394 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -198.407 Base-Backbone interact. energy: 1.650 local terms energy: -215.839653 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -699.390063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.390063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.021715 (E_RNA) where: Base-Base interactions energy: -508.424 where: short stacking energy: -192.654 Base-Backbone interact. energy: -1.339 local terms energy: -190.258603 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.980 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -615.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.003323 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.583 local terms energy: -184.054221 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 4.301 (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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -872.706704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.706704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185756 (E_RNA) where: Base-Base interactions energy: -619.136 where: short stacking energy: -253.374 Base-Backbone interact. energy: -0.567 local terms energy: -255.482328 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -76.140 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -815.451977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.451977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.585115 (E_RNA) where: Base-Base interactions energy: -580.872 where: short stacking energy: -230.560 Base-Backbone interact. energy: -1.265 local terms energy: -233.448479 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -61.373 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: 1 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -803.835706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.835706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.223197 (E_RNA) where: Base-Base interactions energy: -564.417 where: short stacking energy: -247.344 Base-Backbone interact. energy: 0.962 local terms energy: -240.768282 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -63.102 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -788.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.843651 (E_RNA) where: Base-Base interactions energy: -558.099 where: short stacking energy: -232.480 Base-Backbone interact. energy: -0.901 local terms energy: -229.843918 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -62.568 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: 4 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -749.045564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.045564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.769575 (E_RNA) where: Base-Base interactions energy: -536.255 where: short stacking energy: -220.507 Base-Backbone interact. energy: -2.307 local terms energy: -211.206630 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -60.132 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -732.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.197943 (E_RNA) where: Base-Base interactions energy: -519.906 where: short stacking energy: -200.016 Base-Backbone interact. energy: -0.491 local terms energy: -212.801199 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -50.126 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: 5 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -706.567177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.567177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.146131 (E_RNA) where: Base-Base interactions energy: -517.269 where: short stacking energy: -216.919 Base-Backbone interact. energy: -0.865 local terms energy: -189.012386 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -650.604907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.604907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.052870 (E_RNA) where: Base-Base interactions energy: -479.920 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.716 local terms energy: -170.416246 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -874.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.956916 (E_RNA) where: Base-Base interactions energy: -616.354 where: short stacking energy: -242.002 Base-Backbone interact. energy: -1.411 local terms energy: -258.191456 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -820.877083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.877083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.911932 (E_RNA) where: Base-Base interactions energy: -575.623 where: short stacking energy: -228.248 Base-Backbone interact. energy: -0.163 local terms energy: -245.125345 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -777.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.211941 (E_RNA) where: Base-Base interactions energy: -555.500 where: short stacking energy: -214.002 Base-Backbone interact. energy: -0.239 local terms energy: -222.472590 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -62.241 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -790.734009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.734009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.396664 (E_RNA) where: Base-Base interactions energy: -558.936 where: short stacking energy: -232.146 Base-Backbone interact. energy: 0.135 local terms energy: -232.595891 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -755.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.067028 (E_RNA) where: Base-Base interactions energy: -543.782 where: short stacking energy: -210.013 Base-Backbone interact. energy: -1.188 local terms energy: -212.097128 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -720.334550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.944538 (E_RNA) where: Base-Base interactions energy: -521.081 where: short stacking energy: -201.842 Base-Backbone interact. energy: -2.034 local terms energy: -197.829454 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -48.556 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -706.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329721 (E_RNA) where: Base-Base interactions energy: -508.299 where: short stacking energy: -209.140 Base-Backbone interact. energy: -1.116 local terms energy: -197.915319 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -57.421 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -645.589284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.589284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.975135 (E_RNA) where: Base-Base interactions energy: -457.735 where: short stacking energy: -173.052 Base-Backbone interact. energy: 5.535 local terms energy: -194.774604 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -884.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.825454 (E_RNA) where: Base-Base interactions energy: -622.563 where: short stacking energy: -255.625 Base-Backbone interact. energy: -0.843 local terms energy: -262.419946 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -71.759 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -811.034545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.034545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.759008 (E_RNA) where: Base-Base interactions energy: -581.496 where: short stacking energy: -238.031 Base-Backbone interact. energy: -1.075 local terms energy: -229.188068 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -66.085 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -781.361825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.361825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.798748 (E_RNA) where: Base-Base interactions energy: -562.305 where: short stacking energy: -221.358 Base-Backbone interact. energy: -2.597 local terms energy: -216.897097 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -60.154 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: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -778.111156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.111156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.632612 (E_RNA) where: Base-Base interactions energy: -546.716 where: short stacking energy: -234.183 Base-Backbone interact. energy: -0.117 local terms energy: -231.799515 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -67.140 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -759.771396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.771396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.981828 (E_RNA) where: Base-Base interactions energy: -549.170 where: short stacking energy: -222.079 Base-Backbone interact. energy: -1.451 local terms energy: -210.360749 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -733.677805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.677805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.757174 (E_RNA) where: Base-Base interactions energy: -535.798 where: short stacking energy: -215.858 Base-Backbone interact. energy: -0.621 local terms energy: -198.338585 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -692.119836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.119836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.911721 (E_RNA) where: Base-Base interactions energy: -489.176 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.458 local terms energy: -203.278195 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -669.964244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.964244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.455783 (E_RNA) where: Base-Base interactions energy: -488.184 where: short stacking energy: -199.353 Base-Backbone interact. energy: -1.000 local terms energy: -181.272473 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -46.246 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -874.015678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.015678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.705080 (E_RNA) where: Base-Base interactions energy: -613.632 where: short stacking energy: -242.209 Base-Backbone interact. energy: -1.211 local terms energy: -261.861433 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -820.931438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.931438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.181376 (E_RNA) where: Base-Base interactions energy: -585.017 where: short stacking energy: -251.849 Base-Backbone interact. energy: -0.898 local terms energy: -235.266254 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -791.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.038902 (E_RNA) where: Base-Base interactions energy: -556.482 where: short stacking energy: -230.626 Base-Backbone interact. energy: 0.413 local terms energy: -235.969767 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -797.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.643581 (E_RNA) where: Base-Base interactions energy: -568.459 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.772 local terms energy: -228.412063 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -56.475 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -777.568784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.568784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.963225 (E_RNA) where: Base-Base interactions energy: -563.914 where: short stacking energy: -228.112 Base-Backbone interact. energy: -0.808 local terms energy: -213.240983 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -62.095 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: 7 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -707.722286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.722286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.858859 (E_RNA) where: Base-Base interactions energy: -513.925 where: short stacking energy: -185.091 Base-Backbone interact. energy: -1.151 local terms energy: -192.782518 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -672.090929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.090929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.296041 (E_RNA) where: Base-Base interactions energy: -473.503 where: short stacking energy: -189.262 Base-Backbone interact. energy: -1.183 local terms energy: -198.609611 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 1.205 (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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -693.476230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.476230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743475 (E_RNA) where: Base-Base interactions energy: -501.287 where: short stacking energy: -202.344 Base-Backbone interact. energy: 0.784 local terms energy: -193.240454 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -872.781333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.781333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.318803 (E_RNA) where: Base-Base interactions energy: -614.332 where: short stacking energy: -246.609 Base-Backbone interact. energy: -0.349 local terms energy: -260.637465 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -817.730896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.730896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.870091 (E_RNA) where: Base-Base interactions energy: -573.583 where: short stacking energy: -240.099 Base-Backbone interact. energy: -0.390 local terms energy: -243.897555 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -783.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.557095 (E_RNA) where: Base-Base interactions energy: -560.901 where: short stacking energy: -220.568 Base-Backbone interact. energy: 0.090 local terms energy: -222.745842 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -800.318655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.318655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.631860 (E_RNA) where: Base-Base interactions energy: -570.997 where: short stacking energy: -218.850 Base-Backbone interact. energy: 3.456 local terms energy: -233.090946 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -59.898 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: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -754.079018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.785081 (E_RNA) where: Base-Base interactions energy: -539.693 where: short stacking energy: -216.393 Base-Backbone interact. energy: -0.977 local terms energy: -214.114669 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -52.523 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -720.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.602596 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -217.735 Base-Backbone interact. energy: -1.377 local terms energy: -191.789955 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -51.255 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: 7 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -691.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.365527 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -198.160 Base-Backbone interact. energy: -0.770 local terms energy: -189.468410 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -683.781094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.781094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153843 (E_RNA) where: Base-Base interactions energy: -481.341 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.446 local terms energy: -202.366602 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -880.287951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.287951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.737155 (E_RNA) where: Base-Base interactions energy: -620.853 where: short stacking energy: -252.637 Base-Backbone interact. energy: -1.182 local terms energy: -260.702126 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -834.967108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.967108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.209036 (E_RNA) where: Base-Base interactions energy: -583.873 where: short stacking energy: -229.613 Base-Backbone interact. energy: -0.507 local terms energy: -250.829591 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -773.139049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.139049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.520676 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -212.257 Base-Backbone interact. energy: -1.050 local terms energy: -230.292094 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -761.155982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.155982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.222259 (E_RNA) where: Base-Base interactions energy: -538.613 where: short stacking energy: -210.125 Base-Backbone interact. energy: -1.102 local terms energy: -222.507603 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -59.818 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -757.169724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.169724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.714498 (E_RNA) where: Base-Base interactions energy: -546.300 where: short stacking energy: -216.628 Base-Backbone interact. energy: -1.006 local terms energy: -211.408231 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -694.966721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.674661 (E_RNA) where: Base-Base interactions energy: -492.865 where: short stacking energy: -195.597 Base-Backbone interact. energy: -0.460 local terms energy: -202.350131 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -687.996942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.996942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.544980 (E_RNA) where: Base-Base interactions energy: -501.242 where: short stacking energy: -189.113 Base-Backbone interact. energy: 1.175 local terms energy: -188.478061 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -51.577 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -660.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.856848 (E_RNA) where: Base-Base interactions energy: -492.282 where: short stacking energy: -191.232 Base-Backbone interact. energy: 0.646 local terms energy: -169.220535 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -875.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.134430 (E_RNA) where: Base-Base interactions energy: -615.311 where: short stacking energy: -243.749 Base-Backbone interact. energy: -1.053 local terms energy: -261.770159 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 2.593 (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: 6 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -820.297844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.297844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.421174 (E_RNA) where: Base-Base interactions energy: -571.502 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.534 local terms energy: -248.384475 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -807.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.932837 (E_RNA) where: Base-Base interactions energy: -561.653 where: short stacking energy: -225.885 Base-Backbone interact. energy: -1.153 local terms energy: -245.127119 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -787.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.342370 (E_RNA) where: Base-Base interactions energy: -557.634 where: short stacking energy: -220.825 Base-Backbone interact. energy: -0.587 local terms energy: -230.121375 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -737.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.710983 (E_RNA) where: Base-Base interactions energy: -521.798 where: short stacking energy: -212.469 Base-Backbone interact. energy: 0.536 local terms energy: -217.449783 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -59.438 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -711.714387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.906529 (E_RNA) where: Base-Base interactions energy: -515.242 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.875 local terms energy: -195.789122 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -691.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.392326 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -180.748 Base-Backbone interact. energy: -1.202 local terms energy: -203.398652 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -666.362573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.258058 (E_RNA) where: Base-Base interactions energy: -483.085 where: short stacking energy: -183.744 Base-Backbone interact. energy: -0.584 local terms energy: -183.588801 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -857.063098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.063098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.189058 (E_RNA) where: Base-Base interactions energy: -607.624 where: short stacking energy: -243.748 Base-Backbone interact. energy: 0.406 local terms energy: -249.970290 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -67.854 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: 2 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -869.916845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.916845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.531318 (E_RNA) where: Base-Base interactions energy: -613.537 where: short stacking energy: -248.995 Base-Backbone interact. energy: -0.920 local terms energy: -258.074688 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -825.008938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.008938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.270088 (E_RNA) where: Base-Base interactions energy: -591.048 where: short stacking energy: -232.366 Base-Backbone interact. energy: 0.415 local terms energy: -234.636420 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -770.579105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.579105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.895259 (E_RNA) where: Base-Base interactions energy: -542.611 where: short stacking energy: -201.723 Base-Backbone interact. energy: -0.809 local terms energy: -228.475301 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 1.316 (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: 1 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -745.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.709046 (E_RNA) where: Base-Base interactions energy: -516.939 where: short stacking energy: -205.292 Base-Backbone interact. energy: -0.647 local terms energy: -229.123556 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -723.830018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.830018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.145670 (E_RNA) where: Base-Base interactions energy: -509.239 where: short stacking energy: -206.877 Base-Backbone interact. energy: -2.498 local terms energy: -212.408449 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -50.568 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -653.598975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.147880 (E_RNA) where: Base-Base interactions energy: -479.348 where: short stacking energy: -191.881 Base-Backbone interact. energy: -0.584 local terms energy: -174.216590 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -653.905804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.905804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.884099 (E_RNA) where: Base-Base interactions energy: -469.304 where: short stacking energy: -183.625 Base-Backbone interact. energy: -1.119 local terms energy: -184.460930 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -863.772373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.772373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.385722 (E_RNA) where: Base-Base interactions energy: -625.116 where: short stacking energy: -259.330 Base-Backbone interact. energy: -0.339 local terms energy: -238.930413 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -69.279 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -858.865814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.865814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.889256 (E_RNA) where: Base-Base interactions energy: -611.251 where: short stacking energy: -238.705 Base-Backbone interact. energy: 0.717 local terms energy: -251.355161 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -790.956120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.956120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117657 (E_RNA) where: Base-Base interactions energy: -565.203 where: short stacking energy: -235.989 Base-Backbone interact. energy: -0.542 local terms energy: -225.372442 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -768.384936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.384936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.453695 (E_RNA) where: Base-Base interactions energy: -547.678 where: short stacking energy: -228.725 Base-Backbone interact. energy: 0.310 local terms energy: -222.085677 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -778.343520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.343520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.231485 (E_RNA) where: Base-Base interactions energy: -567.431 where: short stacking energy: -217.941 Base-Backbone interact. energy: -1.221 local terms energy: -210.579757 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -53.933 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: 3 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -694.173489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.173489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.509086 (E_RNA) where: Base-Base interactions energy: -510.714 where: short stacking energy: -206.078 Base-Backbone interact. energy: -1.258 local terms energy: -182.537580 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -691.972914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.972914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.717279 (E_RNA) where: Base-Base interactions energy: -507.832 where: short stacking energy: -205.811 Base-Backbone interact. energy: -0.758 local terms energy: -184.126919 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -45.228 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -675.414331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.414331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.088020 (E_RNA) where: Base-Base interactions energy: -491.708 where: short stacking energy: -184.801 Base-Backbone interact. energy: 0.994 local terms energy: -185.373800 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -895.192974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.131716 (E_RNA) where: Base-Base interactions energy: -631.921 where: short stacking energy: -257.313 Base-Backbone interact. energy: -0.611 local terms energy: -264.600171 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -820.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.390852 (E_RNA) where: Base-Base interactions energy: -602.558 where: short stacking energy: -241.997 Base-Backbone interact. energy: -0.495 local terms energy: -218.337639 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -63.569 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -810.035020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.035020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.434835 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -219.420 Base-Backbone interact. energy: -1.106 local terms energy: -234.170626 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -58.908 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: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -778.995226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.401262 (E_RNA) where: Base-Base interactions energy: -535.693 where: short stacking energy: -218.790 Base-Backbone interact. energy: -0.182 local terms energy: -243.526465 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -67.805 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: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -769.468223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.468223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709310 (E_RNA) where: Base-Base interactions energy: -548.545 where: short stacking energy: -219.953 Base-Backbone interact. energy: 0.577 local terms energy: -221.741294 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -57.668 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -689.338946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.338946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.707281 (E_RNA) where: Base-Base interactions energy: -496.068 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.101 local terms energy: -193.537889 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.552 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: 7 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -714.569951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.569951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.179869 (E_RNA) where: Base-Base interactions energy: -522.619 where: short stacking energy: -209.326 Base-Backbone interact. energy: -1.123 local terms energy: -191.437904 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -698.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.623962 (E_RNA) where: Base-Base interactions energy: -497.500 where: short stacking energy: -199.066 Base-Backbone interact. energy: 0.313 local terms energy: -201.436477 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -896.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.597417 (E_RNA) where: Base-Base interactions energy: -638.211 where: short stacking energy: -259.551 Base-Backbone interact. energy: -0.598 local terms energy: -259.787877 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -831.715977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.715977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.098016 (E_RNA) where: Base-Base interactions energy: -583.906 where: short stacking energy: -237.620 Base-Backbone interact. energy: -1.081 local terms energy: -247.111060 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -66.234 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -811.142791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.142791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.404119 (E_RNA) where: Base-Base interactions energy: -586.609 where: short stacking energy: -231.153 Base-Backbone interact. energy: -0.935 local terms energy: -223.860606 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -784.996489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.867933 (E_RNA) where: Base-Base interactions energy: -556.278 where: short stacking energy: -225.264 Base-Backbone interact. energy: -0.354 local terms energy: -229.236131 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -743.425864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.425864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.185531 (E_RNA) where: Base-Base interactions energy: -530.823 where: short stacking energy: -208.912 Base-Backbone interact. energy: 2.908 local terms energy: -216.270222 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -705.392932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.392932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.496595 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -198.375 Base-Backbone interact. energy: -0.998 local terms energy: -207.496573 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -708.638783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.638783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.509891 (E_RNA) where: Base-Base interactions energy: -503.609 where: short stacking energy: -204.421 Base-Backbone interact. energy: -0.609 local terms energy: -206.291608 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -686.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.832161 (E_RNA) where: Base-Base interactions energy: -508.959 where: short stacking energy: -199.169 Base-Backbone interact. energy: -1.312 local terms energy: -176.561549 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -897.598278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.598278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.321347 (E_RNA) where: Base-Base interactions energy: -617.880 where: short stacking energy: -242.882 Base-Backbone interact. energy: -2.498 local terms energy: -278.943313 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -847.274690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.274690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.309862 (E_RNA) where: Base-Base interactions energy: -604.783 where: short stacking energy: -244.357 Base-Backbone interact. energy: -0.538 local terms energy: -241.988960 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -808.943175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.943175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.468195 (E_RNA) where: Base-Base interactions energy: -579.538 where: short stacking energy: -232.728 Base-Backbone interact. energy: 0.055 local terms energy: -229.984617 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -65.624 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -785.973089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.973089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.382753 (E_RNA) where: Base-Base interactions energy: -572.610 where: short stacking energy: -239.799 Base-Backbone interact. energy: -0.994 local terms energy: -212.779253 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -62.645 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -724.320215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.320215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.600487 (E_RNA) where: Base-Base interactions energy: -521.132 where: short stacking energy: -202.641 Base-Backbone interact. energy: -0.396 local terms energy: -203.073178 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -693.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.968979 (E_RNA) where: Base-Base interactions energy: -483.944 where: short stacking energy: -193.148 Base-Backbone interact. energy: -0.738 local terms energy: -209.286598 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -46.234 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -690.933458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.584507 (E_RNA) where: Base-Base interactions energy: -501.918 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.800 local terms energy: -188.866365 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -42.692 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -684.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.097024 (E_RNA) where: Base-Base interactions energy: -515.002 where: short stacking energy: -195.513 Base-Backbone interact. energy: -0.765 local terms energy: -169.330182 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -882.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.605732 (E_RNA) where: Base-Base interactions energy: -626.913 where: short stacking energy: -243.878 Base-Backbone interact. energy: -0.852 local terms energy: -255.840891 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -73.594 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -830.051336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.051336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.182771 (E_RNA) where: Base-Base interactions energy: -589.060 where: short stacking energy: -239.332 Base-Backbone interact. energy: -1.314 local terms energy: -239.808180 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -790.565608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.565608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.724371 (E_RNA) where: Base-Base interactions energy: -565.116 where: short stacking energy: -228.691 Base-Backbone interact. energy: -0.339 local terms energy: -225.269518 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -803.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.729161 (E_RNA) where: Base-Base interactions energy: -569.410 where: short stacking energy: -234.130 Base-Backbone interact. energy: -1.325 local terms energy: -232.993605 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -759.755204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.755204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.690036 (E_RNA) where: Base-Base interactions energy: -553.630 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.201 local terms energy: -206.858606 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -680.900970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.900970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.423557 (E_RNA) where: Base-Base interactions energy: -496.058 where: short stacking energy: -187.040 Base-Backbone interact. energy: 0.235 local terms energy: -186.600182 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -688.433065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.433065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.069225 (E_RNA) where: Base-Base interactions energy: -476.359 where: short stacking energy: -189.415 Base-Backbone interact. energy: -1.386 local terms energy: -211.323680 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.922 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -693.924878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.924878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575731 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -206.142 Base-Backbone interact. energy: 1.374 local terms energy: -209.635047 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -58.313 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -909.319588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.319588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.326155 (E_RNA) where: Base-Base interactions energy: -637.215 where: short stacking energy: -257.272 Base-Backbone interact. energy: -0.759 local terms energy: -273.352597 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -75.975 Dist. restrs. and SS energy: 2.007 (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: 6 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -830.455901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.455901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.806957 (E_RNA) where: Base-Base interactions energy: -592.089 where: short stacking energy: -239.792 Base-Backbone interact. energy: -0.066 local terms energy: -238.652387 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -64.389 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -800.822523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.822523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.355693 (E_RNA) where: Base-Base interactions energy: -565.688 where: short stacking energy: -233.382 Base-Backbone interact. energy: -0.432 local terms energy: -235.235877 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -67.212 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: 4 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -812.237219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.237219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.997215 (E_RNA) where: Base-Base interactions energy: -578.363 where: short stacking energy: -232.390 Base-Backbone interact. energy: 1.640 local terms energy: -236.274413 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -63.702 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -709.809554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.809554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.608854 (E_RNA) where: Base-Base interactions energy: -501.047 where: short stacking energy: -201.973 Base-Backbone interact. energy: 1.900 local terms energy: -211.462298 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -722.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.233483 (E_RNA) where: Base-Base interactions energy: -521.473 where: short stacking energy: -208.880 Base-Backbone interact. energy: -0.327 local terms energy: -201.433386 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -724.089116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.089116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.494268 (E_RNA) where: Base-Base interactions energy: -531.231 where: short stacking energy: -216.143 Base-Backbone interact. energy: -0.460 local terms energy: -192.803653 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -59.083 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -696.953966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.953966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.155572 (E_RNA) where: Base-Base interactions energy: -507.531 where: short stacking energy: -195.738 Base-Backbone interact. energy: 0.218 local terms energy: -189.842715 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -53.775 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -898.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.214154 (E_RNA) where: Base-Base interactions energy: -643.021 where: short stacking energy: -262.128 Base-Backbone interact. energy: -0.667 local terms energy: -256.525944 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -811.662196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.662196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.054794 (E_RNA) where: Base-Base interactions energy: -575.659 where: short stacking energy: -227.919 Base-Backbone interact. energy: 1.594 local terms energy: -237.989341 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -63.013 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: 6 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -822.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.900075 (E_RNA) where: Base-Base interactions energy: -586.959 where: short stacking energy: -232.991 Base-Backbone interact. energy: -1.816 local terms energy: -234.125322 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -794.821653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.821653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.105802 (E_RNA) where: Base-Base interactions energy: -562.943 where: short stacking energy: -222.264 Base-Backbone interact. energy: 0.233 local terms energy: -232.395705 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -732.620837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.620837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.845925 (E_RNA) where: Base-Base interactions energy: -512.856 where: short stacking energy: -201.534 Base-Backbone interact. energy: 1.741 local terms energy: -221.730802 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -749.870190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.870190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.982050 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -227.967 Base-Backbone interact. energy: 0.876 local terms energy: -216.881857 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -677.306320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.306320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.703908 (E_RNA) where: Base-Base interactions energy: -484.537 where: short stacking energy: -187.653 Base-Backbone interact. energy: -0.361 local terms energy: -192.805909 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -644.881462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.881462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.788566 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.617 local terms energy: -192.253176 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -49.681 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -887.576185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.576185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.054670 (E_RNA) where: Base-Base interactions energy: -642.196 where: short stacking energy: -250.647 Base-Backbone interact. energy: -0.642 local terms energy: -247.216271 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: 2.478 (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: 392 Temperature: 0.964286 Total energy: -805.075807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.075807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.409066 (E_RNA) where: Base-Base interactions energy: -572.363 where: short stacking energy: -225.037 Base-Backbone interact. energy: -0.277 local terms energy: -232.769343 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -60.995 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: 4 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -793.004375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.004375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.106891 (E_RNA) where: Base-Base interactions energy: -562.669 where: short stacking energy: -219.320 Base-Backbone interact. energy: -1.231 local terms energy: -229.207114 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -61.686 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: 6 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -783.628071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.628071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.519408 (E_RNA) where: Base-Base interactions energy: -551.357 where: short stacking energy: -227.125 Base-Backbone interact. energy: -0.284 local terms energy: -232.877658 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -60.815 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -750.933740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.933740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.579140 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -212.335 Base-Backbone interact. energy: -0.601 local terms energy: -222.645353 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -59.420 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -689.400230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.400230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.989296 (E_RNA) where: Base-Base interactions energy: -487.928 where: short stacking energy: -187.287 Base-Backbone interact. energy: -1.365 local terms energy: -200.695847 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -48.533 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -684.264780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.264780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.619019 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -201.341 Base-Backbone interact. energy: -1.707 local terms energy: -181.380663 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -663.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.567969 (E_RNA) where: Base-Base interactions energy: -484.877 where: short stacking energy: -179.276 Base-Backbone interact. energy: 2.767 local terms energy: -181.458207 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -42.755 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -886.189689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.189689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.006856 (E_RNA) where: Base-Base interactions energy: -635.373 where: short stacking energy: -255.604 Base-Backbone interact. energy: 0.804 local terms energy: -253.437914 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -833.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.975477 (E_RNA) where: Base-Base interactions energy: -585.952 where: short stacking energy: -235.346 Base-Backbone interact. energy: -1.605 local terms energy: -246.418446 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -812.368857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.526419 (E_RNA) where: Base-Base interactions energy: -573.042 where: short stacking energy: -228.735 Base-Backbone interact. energy: -0.980 local terms energy: -238.504414 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -63.911 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: 5 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -755.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.098368 (E_RNA) where: Base-Base interactions energy: -538.457 where: short stacking energy: -216.251 Base-Backbone interact. energy: -0.518 local terms energy: -217.123740 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -60.851 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -790.095523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.095523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.428013 (E_RNA) where: Base-Base interactions energy: -564.544 where: short stacking energy: -221.955 Base-Backbone interact. energy: -0.710 local terms energy: -225.173981 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -58.078 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: 1 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -702.520915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.520915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.731114 (E_RNA) where: Base-Base interactions energy: -507.763 where: short stacking energy: -198.561 Base-Backbone interact. energy: -0.675 local terms energy: -194.292733 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -709.004100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.004100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.425751 (E_RNA) where: Base-Base interactions energy: -520.435 where: short stacking energy: -202.624 Base-Backbone interact. energy: -2.370 local terms energy: -186.620743 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -54.706 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -658.098806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.098806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.202285 (E_RNA) where: Base-Base interactions energy: -477.071 where: short stacking energy: -182.897 Base-Backbone interact. energy: 0.556 local terms energy: -182.687231 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -48.158 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -896.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.770449 (E_RNA) where: Base-Base interactions energy: -644.292 where: short stacking energy: -253.493 Base-Backbone interact. energy: -1.229 local terms energy: -253.249756 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 2.553 (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: 4 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -833.124654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.124654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.343417 (E_RNA) where: Base-Base interactions energy: -577.865 where: short stacking energy: -232.024 Base-Backbone interact. energy: -1.423 local terms energy: -254.055180 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -71.045 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -810.357336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.357336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.580219 (E_RNA) where: Base-Base interactions energy: -565.020 where: short stacking energy: -228.382 Base-Backbone interact. energy: -0.817 local terms energy: -244.743352 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -66.475 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: 5 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -793.728525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.728525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.155564 (E_RNA) where: Base-Base interactions energy: -577.437 where: short stacking energy: -240.757 Base-Backbone interact. energy: 0.587 local terms energy: -217.305875 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -61.739 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: 6 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -778.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.293532 (E_RNA) where: Base-Base interactions energy: -570.865 where: short stacking energy: -223.743 Base-Backbone interact. energy: -1.503 local terms energy: -206.925892 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -60.276 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -705.316726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.316726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.835973 (E_RNA) where: Base-Base interactions energy: -500.464 where: short stacking energy: -196.322 Base-Backbone interact. energy: 2.103 local terms energy: -207.475352 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -710.762987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.762987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.689499 (E_RNA) where: Base-Base interactions energy: -514.827 where: short stacking energy: -209.407 Base-Backbone interact. energy: 0.781 local terms energy: -197.643415 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -665.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.476544 (E_RNA) where: Base-Base interactions energy: -484.315 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.935 local terms energy: -181.226654 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 1.009 (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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -879.764815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.764815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.256857 (E_RNA) where: Base-Base interactions energy: -624.324 where: short stacking energy: -257.462 Base-Backbone interact. energy: -1.457 local terms energy: -256.475609 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: 2.492 (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: 8 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -802.230846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.230846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.185191 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -232.564 Base-Backbone interact. energy: -0.284 local terms energy: -237.618181 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -68.508 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -800.345175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.345175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.981382 (E_RNA) where: Base-Base interactions energy: -567.994 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.576 local terms energy: -232.411627 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -65.181 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -783.868395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.868395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.057961 (E_RNA) where: Base-Base interactions energy: -557.282 where: short stacking energy: -237.722 Base-Backbone interact. energy: 0.098 local terms energy: -226.874031 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -68.226 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: 6 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -784.115516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.742642 (E_RNA) where: Base-Base interactions energy: -574.854 where: short stacking energy: -235.281 Base-Backbone interact. energy: 0.268 local terms energy: -210.157031 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -57.917 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -725.410484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.410484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.203828 (E_RNA) where: Base-Base interactions energy: -526.926 where: short stacking energy: -210.221 Base-Backbone interact. energy: -0.689 local terms energy: -198.588914 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -684.298197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.298197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.264446 (E_RNA) where: Base-Base interactions energy: -494.444 where: short stacking energy: -191.696 Base-Backbone interact. energy: -0.512 local terms energy: -190.308107 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -658.743261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.743261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.256363 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -182.417 Base-Backbone interact. energy: -0.582 local terms energy: -193.970041 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -44.220 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -886.954349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.954349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.105027 (E_RNA) where: Base-Base interactions energy: -632.298 where: short stacking energy: -257.037 Base-Backbone interact. energy: -1.370 local terms energy: -255.437168 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -820.066781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.066781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.559998 (E_RNA) where: Base-Base interactions energy: -570.432 where: short stacking energy: -242.330 Base-Backbone interact. energy: -0.660 local terms energy: -249.468564 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -70.504 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: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -810.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.285340 (E_RNA) where: Base-Base interactions energy: -578.941 where: short stacking energy: -240.126 Base-Backbone interact. energy: -0.219 local terms energy: -232.125382 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -69.257 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -780.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.097450 (E_RNA) where: Base-Base interactions energy: -558.372 where: short stacking energy: -244.667 Base-Backbone interact. energy: 1.483 local terms energy: -223.208244 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -68.944 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: 6 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -759.830578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.830578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.071236 (E_RNA) where: Base-Base interactions energy: -562.521 where: short stacking energy: -225.156 Base-Backbone interact. energy: -1.144 local terms energy: -196.406967 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -52.568 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -711.278147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.278147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.011433 (E_RNA) where: Base-Base interactions energy: -517.854 where: short stacking energy: -209.801 Base-Backbone interact. energy: -0.343 local terms energy: -193.814652 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.768 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: 3 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -676.859770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.859770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.491831 (E_RNA) where: Base-Base interactions energy: -479.637 where: short stacking energy: -176.733 Base-Backbone interact. energy: -1.395 local terms energy: -196.460006 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -43.242 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -666.981040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.981040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.593868 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.174 local terms energy: -189.270078 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -877.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.246076 (E_RNA) where: Base-Base interactions energy: -619.620 where: short stacking energy: -246.374 Base-Backbone interact. energy: 2.632 local terms energy: -262.257906 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: 1.654 (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: 8 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -835.060960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.060960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.380292 (E_RNA) where: Base-Base interactions energy: -602.628 where: short stacking energy: -248.954 Base-Backbone interact. energy: -0.158 local terms energy: -232.594296 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -68.485 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: 4 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -822.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.322672 (E_RNA) where: Base-Base interactions energy: -583.113 where: short stacking energy: -230.194 Base-Backbone interact. energy: 1.281 local terms energy: -241.490453 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -70.330 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -788.602136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.602136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.867116 (E_RNA) where: Base-Base interactions energy: -572.951 where: short stacking energy: -233.762 Base-Backbone interact. energy: -0.502 local terms energy: -215.414156 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -757.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.758704 (E_RNA) where: Base-Base interactions energy: -551.252 where: short stacking energy: -225.685 Base-Backbone interact. energy: -0.686 local terms energy: -205.820591 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -67.851 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -725.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.575913 (E_RNA) where: Base-Base interactions energy: -518.168 where: short stacking energy: -203.508 Base-Backbone interact. energy: -2.593 local terms energy: -204.815329 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -661.367741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.367741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.560218 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -207.001 Base-Backbone interact. energy: 2.201 local terms energy: -178.097880 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -666.149177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.149177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.669029 (E_RNA) where: Base-Base interactions energy: -474.776 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.202 local terms energy: -191.691273 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -38.320 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -890.273741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.273741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.096430 (E_RNA) where: Base-Base interactions energy: -637.378 where: short stacking energy: -252.341 Base-Backbone interact. energy: -0.739 local terms energy: -253.979334 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -844.719171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.719171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.949248 (E_RNA) where: Base-Base interactions energy: -586.350 where: short stacking energy: -244.467 Base-Backbone interact. energy: -0.978 local terms energy: -257.621301 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -790.036337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.036337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.441189 (E_RNA) where: Base-Base interactions energy: -577.425 where: short stacking energy: -222.746 Base-Backbone interact. energy: -0.766 local terms energy: -212.251071 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -54.949 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: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -801.487196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.487196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.976205 (E_RNA) where: Base-Base interactions energy: -570.967 where: short stacking energy: -235.674 Base-Backbone interact. energy: -1.777 local terms energy: -229.231506 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -747.209806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.209806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.705825 (E_RNA) where: Base-Base interactions energy: -530.436 where: short stacking energy: -211.331 Base-Backbone interact. energy: 0.071 local terms energy: -217.341233 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -53.875 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -736.388064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.388064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.373099 (E_RNA) where: Base-Base interactions energy: -533.174 where: short stacking energy: -218.698 Base-Backbone interact. energy: -0.427 local terms energy: -203.772154 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.985 (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: 1 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -671.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.561735 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.038 local terms energy: -186.753727 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -669.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.781005 (E_RNA) where: Base-Base interactions energy: -486.254 where: short stacking energy: -187.232 Base-Backbone interact. energy: -1.530 local terms energy: -181.996988 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -891.720436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.720436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.642420 (E_RNA) where: Base-Base interactions energy: -625.785 where: short stacking energy: -255.277 Base-Backbone interact. energy: -1.860 local terms energy: -265.997226 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -815.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.337205 (E_RNA) where: Base-Base interactions energy: -583.890 where: short stacking energy: -229.348 Base-Backbone interact. energy: -0.395 local terms energy: -232.052215 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -60.200 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -805.007034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.007034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.236231 (E_RNA) where: Base-Base interactions energy: -584.137 where: short stacking energy: -234.179 Base-Backbone interact. energy: -0.693 local terms energy: -220.405814 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -65.659 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -813.415114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.415114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.032370 (E_RNA) where: Base-Base interactions energy: -576.510 where: short stacking energy: -240.969 Base-Backbone interact. energy: -1.137 local terms energy: -236.385464 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -71.242 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -755.164534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.164534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.116661 (E_RNA) where: Base-Base interactions energy: -531.006 where: short stacking energy: -213.004 Base-Backbone interact. energy: -0.749 local terms energy: -224.361086 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 0.952 (S_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: 399 Temperature: 1.221429 Total energy: -724.719036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.719036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.277623 (E_RNA) where: Base-Base interactions energy: -513.035 where: short stacking energy: -195.345 Base-Backbone interact. energy: -0.681 local terms energy: -211.561932 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -58.121 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -670.087843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.087843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.367955 (E_RNA) where: Base-Base interactions energy: -500.693 where: short stacking energy: -190.310 Base-Backbone interact. energy: 1.788 local terms energy: -171.462865 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -649.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249953 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -189.685 Base-Backbone interact. energy: -0.702 local terms energy: -176.431132 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -43.951 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -880.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.363994 (E_RNA) where: Base-Base interactions energy: -625.504 where: short stacking energy: -243.304 Base-Backbone interact. energy: -1.306 local terms energy: -255.554231 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -817.551394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.551394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.704112 (E_RNA) where: Base-Base interactions energy: -586.839 where: short stacking energy: -221.952 Base-Backbone interact. energy: -1.648 local terms energy: -229.216838 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -830.225137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.225137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.439924 (E_RNA) where: Base-Base interactions energy: -592.290 where: short stacking energy: -237.804 Base-Backbone interact. energy: 0.701 local terms energy: -238.851181 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -788.875297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.875297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.431469 (E_RNA) where: Base-Base interactions energy: -560.040 where: short stacking energy: -232.648 Base-Backbone interact. energy: -0.206 local terms energy: -229.186264 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -741.777605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.777605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.784664 (E_RNA) where: Base-Base interactions energy: -523.341 where: short stacking energy: -210.587 Base-Backbone interact. energy: -1.264 local terms energy: -218.179022 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -64.561 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -699.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.506164 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -201.317 Base-Backbone interact. energy: -1.458 local terms energy: -196.328710 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 1.389 (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: 3 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -677.973143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.973143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.597509 (E_RNA) where: Base-Base interactions energy: -486.289 where: short stacking energy: -200.080 Base-Backbone interact. energy: -0.381 local terms energy: -191.928159 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.996 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -679.217327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.217327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.586959 (E_RNA) where: Base-Base interactions energy: -493.306 where: short stacking energy: -187.829 Base-Backbone interact. energy: 0.241 local terms energy: -186.521469 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -887.566619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.566619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.528852 (E_RNA) where: Base-Base interactions energy: -633.327 where: short stacking energy: -252.374 Base-Backbone interact. energy: -0.929 local terms energy: -255.272379 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -826.085923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.085923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.308244 (E_RNA) where: Base-Base interactions energy: -592.545 where: short stacking energy: -243.155 Base-Backbone interact. energy: -0.831 local terms energy: -232.932135 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -59.685 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: 4 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -823.989745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.458430 (E_RNA) where: Base-Base interactions energy: -589.026 where: short stacking energy: -240.385 Base-Backbone interact. energy: -0.698 local terms energy: -234.734372 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -71.111 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -771.949893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.949893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.876095 (E_RNA) where: Base-Base interactions energy: -559.691 where: short stacking energy: -222.126 Base-Backbone interact. energy: -1.177 local terms energy: -212.008107 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -55.110 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -763.139782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.139782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.722432 (E_RNA) where: Base-Base interactions energy: -536.934 where: short stacking energy: -219.414 Base-Backbone interact. energy: -0.388 local terms energy: -226.400364 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -695.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.229773 (E_RNA) where: Base-Base interactions energy: -500.734 where: short stacking energy: -192.751 Base-Backbone interact. energy: -0.542 local terms energy: -194.953401 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -673.002096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.002096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.223563 (E_RNA) where: Base-Base interactions energy: -475.236 where: short stacking energy: -173.653 Base-Backbone interact. energy: 1.939 local terms energy: -199.926931 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -654.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.806445 (E_RNA) where: Base-Base interactions energy: -474.945 where: short stacking energy: -193.832 Base-Backbone interact. energy: 0.085 local terms energy: -180.945916 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.146 (S_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: 402 Temperature: 0.900000 Total energy: -892.985814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.985814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.005696 (E_RNA) where: Base-Base interactions energy: -627.957 where: short stacking energy: -254.956 Base-Backbone interact. energy: -1.013 local terms energy: -266.035754 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -829.313823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.313823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.784017 (E_RNA) where: Base-Base interactions energy: -582.159 where: short stacking energy: -235.860 Base-Backbone interact. energy: -1.199 local terms energy: -246.426420 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -60.467 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -819.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.397976 (E_RNA) where: Base-Base interactions energy: -580.278 where: short stacking energy: -243.262 Base-Backbone interact. energy: 1.126 local terms energy: -241.245817 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -780.092601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.092601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.444520 (E_RNA) where: Base-Base interactions energy: -561.927 where: short stacking energy: -221.892 Base-Backbone interact. energy: -1.010 local terms energy: -217.507773 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -54.513 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -760.450927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.450927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.801513 (E_RNA) where: Base-Base interactions energy: -538.103 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.182 local terms energy: -222.516274 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -700.668445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.668445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584176 (E_RNA) where: Base-Base interactions energy: -509.258 where: short stacking energy: -200.281 Base-Backbone interact. energy: -0.618 local terms energy: -191.707700 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -663.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.095914 (E_RNA) where: Base-Base interactions energy: -465.115 where: short stacking energy: -176.261 Base-Backbone interact. energy: 0.175 local terms energy: -199.155873 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -52.932 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -652.927301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.927301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.840073 (E_RNA) where: Base-Base interactions energy: -469.436 where: short stacking energy: -191.836 Base-Backbone interact. energy: -1.376 local terms energy: -183.027894 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -893.484649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.484649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.491500 (E_RNA) where: Base-Base interactions energy: -633.682 where: short stacking energy: -257.614 Base-Backbone interact. energy: -2.093 local terms energy: -259.716301 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: 2.007 (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: 6 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -828.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.807476 (E_RNA) where: Base-Base interactions energy: -577.349 where: short stacking energy: -233.571 Base-Backbone interact. energy: -0.704 local terms energy: -250.754211 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -791.835414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.835414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.269112 (E_RNA) where: Base-Base interactions energy: -562.329 where: short stacking energy: -225.917 Base-Backbone interact. energy: 0.496 local terms energy: -230.435384 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -782.760081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.760081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.241856 (E_RNA) where: Base-Base interactions energy: -554.979 where: short stacking energy: -230.464 Base-Backbone interact. energy: -1.050 local terms energy: -227.211936 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -65.070 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -752.824118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.824118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.057941 (E_RNA) where: Base-Base interactions energy: -539.786 where: short stacking energy: -211.994 Base-Backbone interact. energy: -0.212 local terms energy: -213.060701 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -59.601 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -701.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.787741 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -206.113 Base-Backbone interact. energy: -2.182 local terms energy: -192.161680 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -50.500 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -684.868510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.199890 (E_RNA) where: Base-Base interactions energy: -483.720 where: short stacking energy: -191.722 Base-Backbone interact. energy: -1.716 local terms energy: -200.763848 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -680.690326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.690326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.817773 (E_RNA) where: Base-Base interactions energy: -500.329 where: short stacking energy: -201.935 Base-Backbone interact. energy: -1.687 local terms energy: -178.802148 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -875.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.169953 (E_RNA) where: Base-Base interactions energy: -622.535 where: short stacking energy: -240.027 Base-Backbone interact. energy: -0.646 local terms energy: -254.988800 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 2.391 (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: 6 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -823.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.719059 (E_RNA) where: Base-Base interactions energy: -593.941 where: short stacking energy: -227.629 Base-Backbone interact. energy: -0.740 local terms energy: -229.037841 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -56.445 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -776.355499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.355499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.856346 (E_RNA) where: Base-Base interactions energy: -549.545 where: short stacking energy: -230.529 Base-Backbone interact. energy: -0.649 local terms energy: -226.661918 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -60.777 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -793.732098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.732098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.714480 (E_RNA) where: Base-Base interactions energy: -554.557 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.868 local terms energy: -239.289215 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.982 (S_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: 404 Temperature: 1.157143 Total energy: -766.417052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.417052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.102728 (E_RNA) where: Base-Base interactions energy: -535.225 where: short stacking energy: -220.296 Base-Backbone interact. energy: -0.507 local terms energy: -231.371167 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -55.991 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -706.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.252087 (E_RNA) where: Base-Base interactions energy: -495.256 where: short stacking energy: -192.927 Base-Backbone interact. energy: -0.347 local terms energy: -211.648856 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -48.336 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -680.763322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.763322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.103655 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -194.961 Base-Backbone interact. energy: 1.301 local terms energy: -190.847578 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -681.074781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.074781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.580387 (E_RNA) where: Base-Base interactions energy: -487.716 where: short stacking energy: -190.480 Base-Backbone interact. energy: -2.125 local terms energy: -192.739235 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 1.506 (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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -879.910588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.179731 (E_RNA) where: Base-Base interactions energy: -632.429 where: short stacking energy: -252.159 Base-Backbone interact. energy: -1.017 local terms energy: -248.733944 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -829.514296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.514296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.741512 (E_RNA) where: Base-Base interactions energy: -592.230 where: short stacking energy: -241.244 Base-Backbone interact. energy: 2.871 local terms energy: -240.382241 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -770.279613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.279613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.831663 (E_RNA) where: Base-Base interactions energy: -531.555 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.473 local terms energy: -238.803660 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -57.465 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: 5 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -798.621135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.621135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.874014 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -239.807 Base-Backbone interact. energy: -0.864 local terms energy: -238.923589 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -67.356 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: 4 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -771.735804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.735804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.020673 (E_RNA) where: Base-Base interactions energy: -555.760 where: short stacking energy: -217.028 Base-Backbone interact. energy: -1.947 local terms energy: -214.313381 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -57.122 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: 1 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -712.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.350893 (E_RNA) where: Base-Base interactions energy: -510.796 where: short stacking energy: -217.962 Base-Backbone interact. energy: -0.286 local terms energy: -202.269317 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.951 (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: 3 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -697.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.486587 (E_RNA) where: Base-Base interactions energy: -479.238 where: short stacking energy: -193.023 Base-Backbone interact. energy: -0.480 local terms energy: -218.767659 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -702.019694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.019694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.991688 (E_RNA) where: Base-Base interactions energy: -501.300 where: short stacking energy: -193.552 Base-Backbone interact. energy: -0.997 local terms energy: -200.694536 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -54.653 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -885.595839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.595839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.396940 (E_RNA) where: Base-Base interactions energy: -636.520 where: short stacking energy: -254.366 Base-Backbone interact. energy: -1.149 local terms energy: -249.727613 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -841.880068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.880068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.677631 (E_RNA) where: Base-Base interactions energy: -591.617 where: short stacking energy: -242.709 Base-Backbone interact. energy: -0.967 local terms energy: -250.093646 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -66.515 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -799.296076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.296076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.566501 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -230.418 Base-Backbone interact. energy: -0.759 local terms energy: -230.415773 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -771.495794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.495794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.869098 (E_RNA) where: Base-Base interactions energy: -543.045 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.262 local terms energy: -228.562058 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -760.929895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.929895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074468 (E_RNA) where: Base-Base interactions energy: -547.069 where: short stacking energy: -218.282 Base-Backbone interact. energy: -2.044 local terms energy: -211.961698 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -55.941 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: 1 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -698.499110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.499110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.955654 (E_RNA) where: Base-Base interactions energy: -500.595 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.279 local terms energy: -198.081334 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -707.122770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.122770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.622921 (E_RNA) where: Base-Base interactions energy: -483.440 where: short stacking energy: -184.827 Base-Backbone interact. energy: -0.854 local terms energy: -223.328455 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -48.961 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -654.732254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.732254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379099 (E_RNA) where: Base-Base interactions energy: -477.200 where: short stacking energy: -181.729 Base-Backbone interact. energy: -0.347 local terms energy: -177.832244 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -41.127 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -879.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.893734 (E_RNA) where: Base-Base interactions energy: -632.492 where: short stacking energy: -244.651 Base-Backbone interact. energy: -1.696 local terms energy: -247.705894 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 2.295 (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: 6 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -821.334917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.334917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.483413 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -228.836 Base-Backbone interact. energy: -0.864 local terms energy: -222.293304 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -59.833 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: 5 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -801.964387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.964387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.142563 (E_RNA) where: Base-Base interactions energy: -572.339 where: short stacking energy: -239.758 Base-Backbone interact. energy: -0.731 local terms energy: -229.072993 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -66.819 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: 4 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -771.891459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.891459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.939527 (E_RNA) where: Base-Base interactions energy: -563.076 where: short stacking energy: -207.328 Base-Backbone interact. energy: -1.540 local terms energy: -207.323489 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -765.685811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.685811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.158189 (E_RNA) where: Base-Base interactions energy: -548.456 where: short stacking energy: -230.392 Base-Backbone interact. energy: -0.153 local terms energy: -217.549464 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -62.888 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -722.848217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.848217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.359072 (E_RNA) where: Base-Base interactions energy: -505.519 where: short stacking energy: -207.093 Base-Backbone interact. energy: -2.092 local terms energy: -215.748092 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -55.756 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -682.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.611139 (E_RNA) where: Base-Base interactions energy: -486.169 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.720 local terms energy: -196.722250 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -669.669373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.669373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533035 (E_RNA) where: Base-Base interactions energy: -487.636 where: short stacking energy: -196.441 Base-Backbone interact. energy: 1.392 local terms energy: -184.289548 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -41.624 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -860.498117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.498117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.505786 (E_RNA) where: Base-Base interactions energy: -612.847 where: short stacking energy: -241.673 Base-Backbone interact. energy: -1.796 local terms energy: -247.863187 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -831.815529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.180795 (E_RNA) where: Base-Base interactions energy: -609.953 where: short stacking energy: -246.622 Base-Backbone interact. energy: -0.512 local terms energy: -221.715781 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -61.663 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: 4 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -809.401678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.401678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.495068 (E_RNA) where: Base-Base interactions energy: -571.943 where: short stacking energy: -229.311 Base-Backbone interact. energy: 3.103 local terms energy: -240.654389 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -756.177935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612590 (E_RNA) where: Base-Base interactions energy: -556.668 where: short stacking energy: -235.165 Base-Backbone interact. energy: -1.140 local terms energy: -198.804821 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -61.397 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -746.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.734043 (E_RNA) where: Base-Base interactions energy: -531.921 where: short stacking energy: -207.720 Base-Backbone interact. energy: -0.516 local terms energy: -214.297247 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -58.317 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -724.898573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.336673 (E_RNA) where: Base-Base interactions energy: -517.043 where: short stacking energy: -210.160 Base-Backbone interact. energy: -1.658 local terms energy: -206.635708 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -684.092764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.092764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.733906 (E_RNA) where: Base-Base interactions energy: -502.530 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.091 local terms energy: -182.112717 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -687.186951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.186951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.921709 (E_RNA) where: Base-Base interactions energy: -489.316 where: short stacking energy: -188.169 Base-Backbone interact. energy: 0.134 local terms energy: -198.739809 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -54.335 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -877.061959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.061959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.740780 (E_RNA) where: Base-Base interactions energy: -616.490 where: short stacking energy: -246.353 Base-Backbone interact. energy: -1.439 local terms energy: -261.812032 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -832.607547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.607547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.753388 (E_RNA) where: Base-Base interactions energy: -598.045 where: short stacking energy: -239.339 Base-Backbone interact. energy: -0.099 local terms energy: -234.608932 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -64.748 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: 4 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -806.165786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.165786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.396922 (E_RNA) where: Base-Base interactions energy: -575.391 where: short stacking energy: -216.685 Base-Backbone interact. energy: -2.439 local terms energy: -228.566877 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -758.361383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.361383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.915371 (E_RNA) where: Base-Base interactions energy: -528.343 where: short stacking energy: -221.193 Base-Backbone interact. energy: -1.156 local terms energy: -229.415866 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -61.219 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: 8 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -745.646276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.646276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.227191 (E_RNA) where: Base-Base interactions energy: -522.657 where: short stacking energy: -201.534 Base-Backbone interact. energy: -0.589 local terms energy: -222.981388 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -54.375 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -722.296781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.296781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.651557 (E_RNA) where: Base-Base interactions energy: -509.727 where: short stacking energy: -206.242 Base-Backbone interact. energy: -0.245 local terms energy: -213.679324 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -719.207817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.207817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.525169 (E_RNA) where: Base-Base interactions energy: -509.016 where: short stacking energy: -200.433 Base-Backbone interact. energy: 0.952 local terms energy: -211.461061 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -52.779 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -648.353827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.353827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.946601 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -172.568 Base-Backbone interact. energy: 1.440 local terms energy: -193.719742 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -863.340387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.340387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.737772 (E_RNA) where: Base-Base interactions energy: -613.528 where: short stacking energy: -243.153 Base-Backbone interact. energy: -1.746 local terms energy: -251.464300 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -831.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.780249 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -234.266 Base-Backbone interact. energy: -1.453 local terms energy: -236.904725 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -792.848882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.848882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.281536 (E_RNA) where: Base-Base interactions energy: -561.926 where: short stacking energy: -218.104 Base-Backbone interact. energy: -1.262 local terms energy: -230.093514 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -59.552 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -751.170719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.170719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.572638 (E_RNA) where: Base-Base interactions energy: -542.421 where: short stacking energy: -215.228 Base-Backbone interact. energy: 1.447 local terms energy: -211.599178 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -739.877891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.877891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.164888 (E_RNA) where: Base-Base interactions energy: -539.434 where: short stacking energy: -208.846 Base-Backbone interact. energy: -0.749 local terms energy: -199.981716 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -54.512 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -699.917625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.298172 (E_RNA) where: Base-Base interactions energy: -506.211 where: short stacking energy: -198.588 Base-Backbone interact. energy: -1.098 local terms energy: -192.989544 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -53.056 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -693.034450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.034450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.524085 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -193.851 Base-Backbone interact. energy: -2.079 local terms energy: -206.859707 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.450 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -673.632940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.632940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.438393 (E_RNA) where: Base-Base interactions energy: -486.624 where: short stacking energy: -198.547 Base-Backbone interact. energy: 0.255 local terms energy: -188.069874 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -48.812 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -864.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.614225 (E_RNA) where: Base-Base interactions energy: -605.469 where: short stacking energy: -240.538 Base-Backbone interact. energy: -0.549 local terms energy: -261.595594 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -847.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.663813 (E_RNA) where: Base-Base interactions energy: -614.803 where: short stacking energy: -258.995 Base-Backbone interact. energy: -1.108 local terms energy: -231.752239 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -66.085 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -797.291990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.291990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.515666 (E_RNA) where: Base-Base interactions energy: -576.601 where: short stacking energy: -220.451 Base-Backbone interact. energy: -1.002 local terms energy: -219.912116 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -760.714200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.714200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.330174 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -222.598 Base-Backbone interact. energy: 0.564 local terms energy: -213.390753 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -56.198 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -728.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.501018 (E_RNA) where: Base-Base interactions energy: -526.785 where: short stacking energy: -204.630 Base-Backbone interact. energy: -0.411 local terms energy: -201.304118 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -49.970 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: 1 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -727.219000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.219000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196505 (E_RNA) where: Base-Base interactions energy: -519.862 where: short stacking energy: -209.650 Base-Backbone interact. energy: 0.999 local terms energy: -209.333136 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -688.618051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.785413 (E_RNA) where: Base-Base interactions energy: -486.875 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.708 local terms energy: -201.202292 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -47.113 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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -650.626486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.626486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.852757 (E_RNA) where: Base-Base interactions energy: -466.623 where: short stacking energy: -186.642 Base-Backbone interact. energy: -1.425 local terms energy: -183.805187 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -46.739 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -862.298403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.298403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.883507 (E_RNA) where: Base-Base interactions energy: -616.973 where: short stacking energy: -232.194 Base-Backbone interact. energy: -2.037 local terms energy: -246.873630 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: 3.585 (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: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -823.907381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.907381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.446947 (E_RNA) where: Base-Base interactions energy: -589.750 where: short stacking energy: -232.486 Base-Backbone interact. energy: -1.673 local terms energy: -233.023946 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -63.992 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: 4 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -825.219654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.219654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.758854 (E_RNA) where: Base-Base interactions energy: -595.792 where: short stacking energy: -238.406 Base-Backbone interact. energy: 2.132 local terms energy: -232.099499 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -60.936 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -761.696225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.696225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.148786 (E_RNA) where: Base-Base interactions energy: -546.036 where: short stacking energy: -210.900 Base-Backbone interact. energy: -0.468 local terms energy: -215.644060 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.729 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: 1 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -755.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.325507 (E_RNA) where: Base-Base interactions energy: -536.048 where: short stacking energy: -212.563 Base-Backbone interact. energy: -1.174 local terms energy: -219.103534 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -60.675 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: 8 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -735.729124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.729124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.358616 (E_RNA) where: Base-Base interactions energy: -520.105 where: short stacking energy: -195.008 Base-Backbone interact. energy: 0.428 local terms energy: -216.681043 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -660.616838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.616838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.770591 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -187.096 Base-Backbone interact. energy: 0.388 local terms energy: -193.418765 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -51.694 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -659.176535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.646207 (E_RNA) where: Base-Base interactions energy: -474.590 where: short stacking energy: -187.484 Base-Backbone interact. energy: -0.670 local terms energy: -184.385674 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -41.114 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: 413 Temperature: 0.900000 Total energy: -865.453453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.453453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.984945 (E_RNA) where: Base-Base interactions energy: -616.349 where: short stacking energy: -246.149 Base-Backbone interact. energy: 0.445 local terms energy: -253.080788 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 3.531 (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: 4 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -814.392719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.392719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.764354 (E_RNA) where: Base-Base interactions energy: -587.301 where: short stacking energy: -230.594 Base-Backbone interact. energy: 0.149 local terms energy: -227.612458 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -824.643702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.011684 (E_RNA) where: Base-Base interactions energy: -601.179 where: short stacking energy: -238.207 Base-Backbone interact. energy: -0.439 local terms energy: -223.394235 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -64.948 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -746.238425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.238425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.813721 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -221.709 Base-Backbone interact. energy: -1.609 local terms energy: -212.772310 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -53.219 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -769.302526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.673991 (E_RNA) where: Base-Base interactions energy: -561.122 where: short stacking energy: -224.869 Base-Backbone interact. energy: -2.430 local terms energy: -206.121433 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -710.031694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.031694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.527518 (E_RNA) where: Base-Base interactions energy: -508.601 where: short stacking energy: -209.199 Base-Backbone interact. energy: 1.088 local terms energy: -203.014573 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -60.986 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: 7 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -661.260773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.260773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.351814 (E_RNA) where: Base-Base interactions energy: -473.122 where: short stacking energy: -188.275 Base-Backbone interact. energy: -1.484 local terms energy: -188.745999 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 2.091 (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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -674.468066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.468066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.396495 (E_RNA) where: Base-Base interactions energy: -489.855 where: short stacking energy: -199.828 Base-Backbone interact. energy: -0.772 local terms energy: -184.768972 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -44.639 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -846.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.026732 (E_RNA) where: Base-Base interactions energy: -594.169 where: short stacking energy: -232.797 Base-Backbone interact. energy: 1.308 local terms energy: -257.165543 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 3.992 (S_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: 414 Temperature: 0.964286 Total energy: -814.080900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.080900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.237678 (E_RNA) where: Base-Base interactions energy: -578.082 where: short stacking energy: -225.548 Base-Backbone interact. energy: -0.056 local terms energy: -236.099854 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -61.124 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: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -820.995609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.995609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.363591 (E_RNA) where: Base-Base interactions energy: -597.054 where: short stacking energy: -236.393 Base-Backbone interact. energy: -0.453 local terms energy: -223.856121 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -65.435 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -753.170331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.170331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.270282 (E_RNA) where: Base-Base interactions energy: -546.143 where: short stacking energy: -226.572 Base-Backbone interact. energy: -0.289 local terms energy: -206.837634 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -761.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.857912 (E_RNA) where: Base-Base interactions energy: -541.665 where: short stacking energy: -210.281 Base-Backbone interact. energy: -1.579 local terms energy: -218.614397 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -53.031 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: 8 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -744.632012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.632012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.323334 (E_RNA) where: Base-Base interactions energy: -531.962 where: short stacking energy: -212.041 Base-Backbone interact. energy: -0.994 local terms energy: -212.367352 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -57.752 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -668.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.080488 (E_RNA) where: Base-Base interactions energy: -480.153 where: short stacking energy: -186.025 Base-Backbone interact. energy: 0.948 local terms energy: -189.874668 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -43.568 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -656.892287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.892287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.073596 (E_RNA) where: Base-Base interactions energy: -471.988 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.880 local terms energy: -185.205396 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -42.274 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -860.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.662517 (E_RNA) where: Base-Base interactions energy: -605.769 where: short stacking energy: -242.865 Base-Backbone interact. energy: 0.988 local terms energy: -258.881208 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 3.538 (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: 6 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -846.496903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.496903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.998593 (E_RNA) where: Base-Base interactions energy: -612.388 where: short stacking energy: -245.110 Base-Backbone interact. energy: -0.408 local terms energy: -234.202363 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -63.161 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -810.292131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.292131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.887681 (E_RNA) where: Base-Base interactions energy: -577.970 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.407 local terms energy: -232.510632 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -63.212 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -764.225548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.225548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.433518 (E_RNA) where: Base-Base interactions energy: -544.375 where: short stacking energy: -206.905 Base-Backbone interact. energy: -0.529 local terms energy: -219.528861 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -54.775 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: 5 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -739.801710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.801710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.764550 (E_RNA) where: Base-Base interactions energy: -518.049 where: short stacking energy: -210.233 Base-Backbone interact. energy: -0.872 local terms energy: -221.843003 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -55.918 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -677.547177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.547177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.896370 (E_RNA) where: Base-Base interactions energy: -471.822 where: short stacking energy: -182.649 Base-Backbone interact. energy: 0.888 local terms energy: -206.962990 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -712.455260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.455260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.638323 (E_RNA) where: Base-Base interactions energy: -509.585 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.798 local terms energy: -203.255350 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -664.226748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.226748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.859889 (E_RNA) where: Base-Base interactions energy: -478.647 where: short stacking energy: -180.786 Base-Backbone interact. energy: -1.383 local terms energy: -185.829631 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -867.246299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.246299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.399226 (E_RNA) where: Base-Base interactions energy: -623.649 where: short stacking energy: -255.626 Base-Backbone interact. energy: -0.468 local terms energy: -243.282924 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -857.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.967349 (E_RNA) where: Base-Base interactions energy: -625.789 where: short stacking energy: -239.539 Base-Backbone interact. energy: -1.547 local terms energy: -232.631472 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -808.451598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.451598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123226 (E_RNA) where: Base-Base interactions energy: -574.197 where: short stacking energy: -229.145 Base-Backbone interact. energy: -0.419 local terms energy: -234.507815 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -762.034800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.034800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.580724 (E_RNA) where: Base-Base interactions energy: -546.838 where: short stacking energy: -202.034 Base-Backbone interact. energy: -1.176 local terms energy: -214.566464 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -59.546 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -754.105916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.105916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.130197 (E_RNA) where: Base-Base interactions energy: -537.664 where: short stacking energy: -218.977 Base-Backbone interact. energy: -2.479 local terms energy: -214.987152 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -56.930 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -694.555754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.555754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.029141 (E_RNA) where: Base-Base interactions energy: -493.318 where: short stacking energy: -192.864 Base-Backbone interact. energy: -0.429 local terms energy: -201.282337 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -46.463 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: 7 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -673.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.843160 (E_RNA) where: Base-Base interactions energy: -480.584 where: short stacking energy: -197.217 Base-Backbone interact. energy: 1.801 local terms energy: -196.060402 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 1.399 (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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -688.348150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.348150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.907306 (E_RNA) where: Base-Base interactions energy: -500.839 where: short stacking energy: -194.618 Base-Backbone interact. energy: -0.409 local terms energy: -187.659439 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -848.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.082903 (E_RNA) where: Base-Base interactions energy: -607.554 where: short stacking energy: -245.299 Base-Backbone interact. energy: -0.081 local terms energy: -241.448434 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -64.264 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: 2 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -848.551651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.551651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.835580 (E_RNA) where: Base-Base interactions energy: -612.641 where: short stacking energy: -238.638 Base-Backbone interact. energy: -1.224 local terms energy: -237.971228 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 3.284 (S_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: 417 Temperature: 1.028571 Total energy: -809.543666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.543666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.572349 (E_RNA) where: Base-Base interactions energy: -589.318 where: short stacking energy: -235.290 Base-Backbone interact. energy: -0.037 local terms energy: -220.217361 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -750.268560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.268560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.373399 (E_RNA) where: Base-Base interactions energy: -528.658 where: short stacking energy: -207.807 Base-Backbone interact. energy: 0.506 local terms energy: -223.221251 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 1.105 (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: 1 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -759.374702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.374702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.923795 (E_RNA) where: Base-Base interactions energy: -537.780 where: short stacking energy: -206.124 Base-Backbone interact. energy: -0.621 local terms energy: -221.522763 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -59.478 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -699.479860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.479860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.178748 (E_RNA) where: Base-Base interactions energy: -506.836 where: short stacking energy: -204.765 Base-Backbone interact. energy: -0.322 local terms energy: -193.021474 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -53.722 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: 7 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -678.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.561661 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -189.216 Base-Backbone interact. energy: 3.776 local terms energy: -200.572935 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -47.644 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -692.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.205407 (E_RNA) where: Base-Base interactions energy: -493.595 where: short stacking energy: -200.904 Base-Backbone interact. energy: -0.466 local terms energy: -199.145024 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -861.686707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.686707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.424103 (E_RNA) where: Base-Base interactions energy: -614.150 where: short stacking energy: -247.651 Base-Backbone interact. energy: -1.655 local terms energy: -248.618874 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -832.588883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.588883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.877696 (E_RNA) where: Base-Base interactions energy: -597.399 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.080 local terms energy: -235.398917 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -66.238 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: 4 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -829.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.035003 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -241.287 Base-Backbone interact. energy: -1.099 local terms energy: -235.716016 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -63.183 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -791.376211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.376211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.629957 (E_RNA) where: Base-Base interactions energy: -562.817 where: short stacking energy: -230.795 Base-Backbone interact. energy: -1.017 local terms energy: -227.795749 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -61.802 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: 418 Temperature: 1.157143 Total energy: -764.333243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.333243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.826464 (E_RNA) where: Base-Base interactions energy: -555.982 where: short stacking energy: -220.354 Base-Backbone interact. energy: 0.142 local terms energy: -208.986685 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -56.672 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: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -717.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.562471 (E_RNA) where: Base-Base interactions energy: -509.854 where: short stacking energy: -201.342 Base-Backbone interact. energy: -0.236 local terms energy: -207.472200 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -56.386 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: 418 Temperature: 1.285714 Total energy: -695.858237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.858237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.911975 (E_RNA) where: Base-Base interactions energy: -507.893 where: short stacking energy: -194.686 Base-Backbone interact. energy: -1.168 local terms energy: -187.850623 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.054 (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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -674.895639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.895639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.303158 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.064 local terms energy: -203.944729 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -862.294237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.294237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.310398 (E_RNA) where: Base-Base interactions energy: -614.319 where: short stacking energy: -243.247 Base-Backbone interact. energy: 0.683 local terms energy: -250.674225 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -66.527 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -848.024361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.024361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.323506 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -233.609 Base-Backbone interact. energy: -0.427 local terms energy: -252.398086 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -809.751533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.919570 (E_RNA) where: Base-Base interactions energy: -571.290 where: short stacking energy: -230.130 Base-Backbone interact. energy: -2.363 local terms energy: -236.266078 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -56.323 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: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -777.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.133100 (E_RNA) where: Base-Base interactions energy: -556.030 where: short stacking energy: -215.379 Base-Backbone interact. energy: -0.643 local terms energy: -221.460675 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -761.273514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.273514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.682251 (E_RNA) where: Base-Base interactions energy: -535.805 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.230 local terms energy: -225.647574 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -60.668 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: 8 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -713.215232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.215232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.763471 (E_RNA) where: Base-Base interactions energy: -503.453 where: short stacking energy: -196.550 Base-Backbone interact. energy: -1.259 local terms energy: -209.051016 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -56.927 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -684.175381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.175381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.675860 (E_RNA) where: Base-Base interactions energy: -498.898 where: short stacking energy: -196.260 Base-Backbone interact. energy: -0.289 local terms energy: -185.488526 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -48.620 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -673.613240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.613240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.121855 (E_RNA) where: Base-Base interactions energy: -473.651 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.685 local terms energy: -199.785778 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -871.030128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.030128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.672199 (E_RNA) where: Base-Base interactions energy: -626.754 where: short stacking energy: -249.314 Base-Backbone interact. energy: -2.292 local terms energy: -245.626614 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -843.951513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.951513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.299193 (E_RNA) where: Base-Base interactions energy: -599.117 where: short stacking energy: -235.281 Base-Backbone interact. energy: 0.885 local terms energy: -246.066840 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -796.545943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.545943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.806928 (E_RNA) where: Base-Base interactions energy: -565.377 where: short stacking energy: -219.784 Base-Backbone interact. energy: -0.521 local terms energy: -230.908964 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -777.382996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.382996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.553549 (E_RNA) where: Base-Base interactions energy: -561.286 where: short stacking energy: -212.726 Base-Backbone interact. energy: 1.025 local terms energy: -217.291862 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -56.679 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: 5 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -750.813994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.813994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.386180 (E_RNA) where: Base-Base interactions energy: -549.811 where: short stacking energy: -230.296 Base-Backbone interact. energy: 2.184 local terms energy: -203.759722 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.167 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: 8 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -735.806150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.806150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.277523 (E_RNA) where: Base-Base interactions energy: -516.906 where: short stacking energy: -197.144 Base-Backbone interact. energy: -0.659 local terms energy: -218.712827 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -60.482 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -685.566695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.566695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.844054 (E_RNA) where: Base-Base interactions energy: -511.196 where: short stacking energy: -209.482 Base-Backbone interact. energy: -0.409 local terms energy: -174.239021 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -57.029 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -684.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.956511 (E_RNA) where: Base-Base interactions energy: -494.352 where: short stacking energy: -193.885 Base-Backbone interact. energy: -0.675 local terms energy: -190.929475 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -879.833814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.833814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.415682 (E_RNA) where: Base-Base interactions energy: -629.056 where: short stacking energy: -248.955 Base-Backbone interact. energy: -0.397 local terms energy: -253.962837 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 3.582 (S_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: 421 Temperature: 0.964286 Total energy: -841.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.829017 (E_RNA) where: Base-Base interactions energy: -598.199 where: short stacking energy: -244.324 Base-Backbone interact. energy: -0.997 local terms energy: -242.633321 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -66.256 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: 6 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -826.053353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.650382 (E_RNA) where: Base-Base interactions energy: -592.333 where: short stacking energy: -237.649 Base-Backbone interact. energy: -0.782 local terms energy: -233.535344 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -58.053 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -787.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.032571 (E_RNA) where: Base-Base interactions energy: -570.930 where: short stacking energy: -235.113 Base-Backbone interact. energy: -0.229 local terms energy: -216.874073 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -56.601 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: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -730.324364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.324364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.944562 (E_RNA) where: Base-Base interactions energy: -517.543 where: short stacking energy: -211.072 Base-Backbone interact. energy: 0.943 local terms energy: -214.343945 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -50.883 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: 8 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -728.442385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.000324 (E_RNA) where: Base-Base interactions energy: -522.147 where: short stacking energy: -209.865 Base-Backbone interact. energy: -0.566 local terms energy: -206.287908 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -53.626 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: 7 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -690.617364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.557687 (E_RNA) where: Base-Base interactions energy: -493.762 where: short stacking energy: -191.275 Base-Backbone interact. energy: -1.376 local terms energy: -196.419495 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -696.302950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.302950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.863913 (E_RNA) where: Base-Base interactions energy: -499.423 where: short stacking energy: -197.420 Base-Backbone interact. energy: -0.258 local terms energy: -197.182786 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -48.156 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -873.579155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.579155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.423003 (E_RNA) where: Base-Base interactions energy: -620.871 where: short stacking energy: -241.974 Base-Backbone interact. energy: 0.261 local terms energy: -255.813275 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 2.844 (S_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: 422 Temperature: 0.964286 Total energy: -838.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.581517 (E_RNA) where: Base-Base interactions energy: -600.201 where: short stacking energy: -249.669 Base-Backbone interact. energy: 0.974 local terms energy: -239.354822 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -71.182 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: 6 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -804.343286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.343286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.532530 (E_RNA) where: Base-Base interactions energy: -573.242 where: short stacking energy: -237.152 Base-Backbone interact. energy: -0.261 local terms energy: -231.029405 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -790.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.789309 (E_RNA) where: Base-Base interactions energy: -557.941 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.211 local terms energy: -232.638023 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -745.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.230241 (E_RNA) where: Base-Base interactions energy: -551.029 where: short stacking energy: -218.804 Base-Backbone interact. energy: 0.781 local terms energy: -195.981790 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -734.796451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.796451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.768512 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -214.961 Base-Backbone interact. energy: -0.307 local terms energy: -215.595934 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -53.633 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -687.577971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.577971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290942 (E_RNA) where: Base-Base interactions energy: -497.404 where: short stacking energy: -199.701 Base-Backbone interact. energy: -1.509 local terms energy: -189.378237 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -49.807 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -679.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.330167 (E_RNA) where: Base-Base interactions energy: -479.782 where: short stacking energy: -201.912 Base-Backbone interact. energy: -1.842 local terms energy: -198.706067 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.694 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -879.322487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.322487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.202066 (E_RNA) where: Base-Base interactions energy: -628.281 where: short stacking energy: -248.073 Base-Backbone interact. energy: -1.598 local terms energy: -252.323468 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -829.848243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.848243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.409342 (E_RNA) where: Base-Base interactions energy: -585.463 where: short stacking energy: -236.226 Base-Backbone interact. energy: -1.141 local terms energy: -243.805515 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -63.489 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -827.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.379738 (E_RNA) where: Base-Base interactions energy: -592.996 where: short stacking energy: -232.712 Base-Backbone interact. energy: 1.224 local terms energy: -235.607205 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -53.217 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: 8 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -763.422839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.422839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.537693 (E_RNA) where: Base-Base interactions energy: -533.163 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.993 local terms energy: -229.381391 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -765.301482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.301482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.571368 (E_RNA) where: Base-Base interactions energy: -534.232 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.504 local terms energy: -230.835769 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -711.966802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.966802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.847814 (E_RNA) where: Base-Base interactions energy: -518.351 where: short stacking energy: -197.556 Base-Backbone interact. energy: 0.810 local terms energy: -195.307367 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -46.424 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -680.700283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.700283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.286344 (E_RNA) where: Base-Base interactions energy: -490.092 where: short stacking energy: -183.541 Base-Backbone interact. energy: 0.499 local terms energy: -191.693550 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -670.728188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.728188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.518751 (E_RNA) where: Base-Base interactions energy: -477.708 where: short stacking energy: -191.614 Base-Backbone interact. energy: -0.440 local terms energy: -193.371010 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.433 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -880.496679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.496679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.397063 (E_RNA) where: Base-Base interactions energy: -635.971 where: short stacking energy: -243.818 Base-Backbone interact. energy: -1.383 local terms energy: -246.042450 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 2.900 (S_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: 424 Temperature: 0.964286 Total energy: -850.548955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.548955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.904515 (E_RNA) where: Base-Base interactions energy: -597.410 where: short stacking energy: -236.769 Base-Backbone interact. energy: 0.170 local terms energy: -253.664690 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -67.541 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -820.208586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.208586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.774941 (E_RNA) where: Base-Base interactions energy: -599.034 where: short stacking energy: -243.345 Base-Backbone interact. energy: -0.358 local terms energy: -221.383016 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -59.819 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -784.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.351669 (E_RNA) where: Base-Base interactions energy: -554.103 where: short stacking energy: -221.311 Base-Backbone interact. energy: -1.117 local terms energy: -230.131411 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -57.859 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -759.717836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.717836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.143013 (E_RNA) where: Base-Base interactions energy: -541.236 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.785 local terms energy: -218.122027 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -62.077 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -708.920869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.920869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.689556 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.082 local terms energy: -198.926831 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -51.309 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -688.114089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.114089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.508594 (E_RNA) where: Base-Base interactions energy: -510.949 where: short stacking energy: -188.222 Base-Backbone interact. energy: 1.893 local terms energy: -179.452205 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -45.294 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -683.950228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.177049 (E_RNA) where: Base-Base interactions energy: -481.862 where: short stacking energy: -195.025 Base-Backbone interact. energy: -0.879 local terms energy: -202.435630 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -53.030 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -878.405402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.405402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.167625 (E_RNA) where: Base-Base interactions energy: -633.084 where: short stacking energy: -249.809 Base-Backbone interact. energy: -1.803 local terms energy: -247.281272 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 3.762 (S_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: 425 Temperature: 0.964286 Total energy: -843.752134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.752134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.191750 (E_RNA) where: Base-Base interactions energy: -595.553 where: short stacking energy: -236.630 Base-Backbone interact. energy: 1.069 local terms energy: -249.708502 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -66.921 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: 6 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -781.332992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.332992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.856953 (E_RNA) where: Base-Base interactions energy: -562.709 where: short stacking energy: -221.654 Base-Backbone interact. energy: -1.272 local terms energy: -217.876350 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -51.248 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -769.604933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.604933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.989927 (E_RNA) where: Base-Base interactions energy: -557.529 where: short stacking energy: -227.794 Base-Backbone interact. energy: -0.847 local terms energy: -211.613659 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -732.407850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.407850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.131671 (E_RNA) where: Base-Base interactions energy: -513.914 where: short stacking energy: -208.088 Base-Backbone interact. energy: -0.218 local terms energy: -219.000303 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -57.297 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -703.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.510721 (E_RNA) where: Base-Base interactions energy: -498.157 where: short stacking energy: -202.827 Base-Backbone interact. energy: 2.261 local terms energy: -208.614560 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -52.106 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -710.409309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.409309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028349 (E_RNA) where: Base-Base interactions energy: -519.295 where: short stacking energy: -204.510 Base-Backbone interact. energy: -1.305 local terms energy: -190.428893 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -652.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.506366 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.374 local terms energy: -172.898349 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -46.063 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -884.300674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.300674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.818718 (E_RNA) where: Base-Base interactions energy: -631.165 where: short stacking energy: -256.058 Base-Backbone interact. energy: -1.982 local terms energy: -253.672049 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 2.518 (S_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: 426 Temperature: 0.964286 Total energy: -839.025630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.025630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498272 (E_RNA) where: Base-Base interactions energy: -587.588 where: short stacking energy: -231.044 Base-Backbone interact. energy: -1.500 local terms energy: -250.410606 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -63.256 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -785.899634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.899634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.389764 (E_RNA) where: Base-Base interactions energy: -568.124 where: short stacking energy: -220.315 Base-Backbone interact. energy: -0.416 local terms energy: -217.850000 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -765.204987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.204987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.278196 (E_RNA) where: Base-Base interactions energy: -541.848 where: short stacking energy: -210.561 Base-Backbone interact. energy: -0.100 local terms energy: -223.330517 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -56.290 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: 3 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -728.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.339261 (E_RNA) where: Base-Base interactions energy: -525.312 where: short stacking energy: -211.856 Base-Backbone interact. energy: -0.866 local terms energy: -203.161933 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -744.237165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.237165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.449810 (E_RNA) where: Base-Base interactions energy: -526.166 where: short stacking energy: -213.135 Base-Backbone interact. energy: -2.142 local terms energy: -217.141833 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -683.546783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.546783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.447873 (E_RNA) where: Base-Base interactions energy: -494.927 where: short stacking energy: -195.933 Base-Backbone interact. energy: 0.160 local terms energy: -189.681188 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.901 (S_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: 426 Temperature: 1.350000 Total energy: -625.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.489925 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.541 local terms energy: -180.624687 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 2.329 (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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -882.528286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.528286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.209375 (E_RNA) where: Base-Base interactions energy: -631.305 where: short stacking energy: -257.062 Base-Backbone interact. energy: -2.506 local terms energy: -251.398022 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: 2.681 (S_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: 427 Temperature: 0.964286 Total energy: -849.574862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.574862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.324824 (E_RNA) where: Base-Base interactions energy: -606.944 where: short stacking energy: -236.879 Base-Backbone interact. energy: -0.920 local terms energy: -242.460884 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -821.811658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.811658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.203765 (E_RNA) where: Base-Base interactions energy: -590.716 where: short stacking energy: -224.104 Base-Backbone interact. energy: 0.312 local terms energy: -231.799594 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -56.204 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: 1 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -757.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.848989 (E_RNA) where: Base-Base interactions energy: -527.556 where: short stacking energy: -206.203 Base-Backbone interact. energy: -1.485 local terms energy: -228.808138 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -734.602076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.602076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.100677 (E_RNA) where: Base-Base interactions energy: -523.907 where: short stacking energy: -201.240 Base-Backbone interact. energy: -0.760 local terms energy: -210.433547 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -48.214 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: 8 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -723.435957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.435957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.933581 (E_RNA) where: Base-Base interactions energy: -518.311 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.975 local terms energy: -204.647513 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -55.908 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: 5 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -655.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.253242 (E_RNA) where: Base-Base interactions energy: -467.758 where: short stacking energy: -191.477 Base-Backbone interact. energy: -0.547 local terms energy: -187.948154 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -649.768149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.768149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.545194 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.164 local terms energy: -190.460837 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -881.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.775043 (E_RNA) where: Base-Base interactions energy: -627.605 where: short stacking energy: -263.344 Base-Backbone interact. energy: -1.758 local terms energy: -255.411969 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 2.908 (S_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: 428 Temperature: 0.964286 Total energy: -854.838443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.838443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.129332 (E_RNA) where: Base-Base interactions energy: -601.437 where: short stacking energy: -238.910 Base-Backbone interact. energy: -0.480 local terms energy: -253.212472 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -63.670 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: 1 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -777.208730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.208730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.545333 (E_RNA) where: Base-Base interactions energy: -548.376 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.314 local terms energy: -228.855684 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -793.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.349609 (E_RNA) where: Base-Base interactions energy: -579.320 where: short stacking energy: -224.190 Base-Backbone interact. energy: 0.502 local terms energy: -215.532319 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.943 (S_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: 428 Temperature: 1.157143 Total energy: -733.509228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.509228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.183527 (E_RNA) where: Base-Base interactions energy: -521.161 where: short stacking energy: -206.562 Base-Backbone interact. energy: -2.183 local terms energy: -210.839274 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -714.002522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.533682 (E_RNA) where: Base-Base interactions energy: -510.992 where: short stacking energy: -197.772 Base-Backbone interact. energy: -0.312 local terms energy: -203.230084 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -47.723 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -677.191347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.191347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.022714 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -189.877 Base-Backbone interact. energy: -0.470 local terms energy: -199.356420 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -679.266706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.266706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.040087 (E_RNA) where: Base-Base interactions energy: -480.848 where: short stacking energy: -191.174 Base-Backbone interact. energy: -0.396 local terms energy: -198.796111 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -45.360 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -880.339881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.339881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.630713 (E_RNA) where: Base-Base interactions energy: -634.509 where: short stacking energy: -255.216 Base-Backbone interact. energy: -2.680 local terms energy: -246.441788 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -834.746043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.746043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.873666 (E_RNA) where: Base-Base interactions energy: -598.540 where: short stacking energy: -235.445 Base-Backbone interact. energy: -0.971 local terms energy: -235.362706 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -64.827 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: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -805.465806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.465806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.742815 (E_RNA) where: Base-Base interactions energy: -571.869 where: short stacking energy: -229.068 Base-Backbone interact. energy: -1.793 local terms energy: -232.080549 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -801.105109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.105109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.556770 (E_RNA) where: Base-Base interactions energy: -582.470 where: short stacking energy: -222.645 Base-Backbone interact. energy: -2.142 local terms energy: -216.945485 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -741.791267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.791267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.915989 (E_RNA) where: Base-Base interactions energy: -540.929 where: short stacking energy: -211.632 Base-Backbone interact. energy: -1.714 local terms energy: -199.272830 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -692.320865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.320865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.145767 (E_RNA) where: Base-Base interactions energy: -499.234 where: short stacking energy: -202.076 Base-Backbone interact. energy: 2.836 local terms energy: -196.748012 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -709.740079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.740079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.828278 (E_RNA) where: Base-Base interactions energy: -520.454 where: short stacking energy: -202.948 Base-Backbone interact. energy: 0.604 local terms energy: -190.977604 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 1.088 (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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -671.220813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.220813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.170875 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -185.641 Base-Backbone interact. energy: -0.773 local terms energy: -206.469283 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -48.850 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -882.613529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.613529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.593871 (E_RNA) where: Base-Base interactions energy: -634.028 where: short stacking energy: -257.454 Base-Backbone interact. energy: -0.412 local terms energy: -251.154273 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 2.980 (S_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: 430 Temperature: 0.964286 Total energy: -827.150472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.150472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.492504 (E_RNA) where: Base-Base interactions energy: -581.740 where: short stacking energy: -233.850 Base-Backbone interact. energy: -1.012 local terms energy: -244.740492 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -786.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.967745 (E_RNA) where: Base-Base interactions energy: -567.075 where: short stacking energy: -222.696 Base-Backbone interact. energy: -0.057 local terms energy: -219.836151 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -801.387043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.387043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.621245 (E_RNA) where: Base-Base interactions energy: -575.782 where: short stacking energy: -217.718 Base-Backbone interact. energy: -0.457 local terms energy: -225.382452 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -754.199727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.199727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.425771 (E_RNA) where: Base-Base interactions energy: -545.302 where: short stacking energy: -213.371 Base-Backbone interact. energy: -0.837 local terms energy: -208.286248 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -721.677616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.677616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.800252 (E_RNA) where: Base-Base interactions energy: -505.478 where: short stacking energy: -200.954 Base-Backbone interact. energy: -0.215 local terms energy: -217.106892 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -50.201 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: 8 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -689.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.852314 (E_RNA) where: Base-Base interactions energy: -490.192 where: short stacking energy: -186.260 Base-Backbone interact. energy: -0.556 local terms energy: -199.104855 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -669.197957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.197957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.443796 (E_RNA) where: Base-Base interactions energy: -469.842 where: short stacking energy: -186.881 Base-Backbone interact. energy: -0.563 local terms energy: -200.038901 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -888.301392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.301392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.439356 (E_RNA) where: Base-Base interactions energy: -639.436 where: short stacking energy: -264.691 Base-Backbone interact. energy: 3.455 local terms energy: -255.457829 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 3.138 (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: 4 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -832.897087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.897087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.945794 (E_RNA) where: Base-Base interactions energy: -593.244 where: short stacking energy: -233.227 Base-Backbone interact. energy: 1.054 local terms energy: -240.755618 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -68.963 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: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -791.911881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.911881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.597525 (E_RNA) where: Base-Base interactions energy: -563.317 where: short stacking energy: -233.312 Base-Backbone interact. energy: 1.020 local terms energy: -230.301456 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -61.780 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: 6 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -770.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.551856 (E_RNA) where: Base-Base interactions energy: -572.560 where: short stacking energy: -220.441 Base-Backbone interact. energy: 0.196 local terms energy: -198.187590 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -737.728953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.728953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.244081 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -212.145 Base-Backbone interact. energy: -0.935 local terms energy: -209.647940 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -46.764 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: 8 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -701.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.263026 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.052 local terms energy: -192.777080 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -726.760452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670727 (E_RNA) where: Base-Base interactions energy: -521.359 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.262 local terms energy: -206.049099 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -59.174 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -664.998902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.998902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.589765 (E_RNA) where: Base-Base interactions energy: -462.632 where: short stacking energy: -180.723 Base-Backbone interact. energy: -1.678 local terms energy: -201.280108 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -46.002 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -860.194352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.194352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.350681 (E_RNA) where: Base-Base interactions energy: -611.945 where: short stacking energy: -240.624 Base-Backbone interact. energy: -2.462 local terms energy: -245.943219 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -62.232 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: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -854.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.444980 (E_RNA) where: Base-Base interactions energy: -615.929 where: short stacking energy: -250.636 Base-Backbone interact. energy: -1.354 local terms energy: -241.161861 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 3.758 (S_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: 432 Temperature: 1.028571 Total energy: -824.508517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.508517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.938832 (E_RNA) where: Base-Base interactions energy: -600.909 where: short stacking energy: -232.682 Base-Backbone interact. energy: -0.852 local terms energy: -223.178153 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -757.898264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.898264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.231632 (E_RNA) where: Base-Base interactions energy: -541.976 where: short stacking energy: -210.123 Base-Backbone interact. energy: 0.263 local terms energy: -216.519055 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -57.513 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: 3 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -748.271248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.271248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.948039 (E_RNA) where: Base-Base interactions energy: -541.416 where: short stacking energy: -212.911 Base-Backbone interact. energy: 2.105 local terms energy: -209.636874 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -711.385630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.385630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.989796 (E_RNA) where: Base-Base interactions energy: -515.576 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.377 local terms energy: -196.036372 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -48.754 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -704.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.510809 (E_RNA) where: Base-Base interactions energy: -493.808 where: short stacking energy: -195.313 Base-Backbone interact. energy: -0.635 local terms energy: -210.067797 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -632.792076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.792076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.727059 (E_RNA) where: Base-Base interactions energy: -459.331 where: short stacking energy: -176.987 Base-Backbone interact. energy: -1.458 local terms energy: -172.938161 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -850.901053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.901053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.123810 (E_RNA) where: Base-Base interactions energy: -611.873 where: short stacking energy: -251.074 Base-Backbone interact. energy: -1.778 local terms energy: -237.472702 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -860.968990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.968990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.333780 (E_RNA) where: Base-Base interactions energy: -610.789 where: short stacking energy: -245.182 Base-Backbone interact. energy: -0.856 local terms energy: -251.689116 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -821.580776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.580776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.936787 (E_RNA) where: Base-Base interactions energy: -604.233 where: short stacking energy: -232.023 Base-Backbone interact. energy: -1.067 local terms energy: -216.636288 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -59.840 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: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -795.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.051234 (E_RNA) where: Base-Base interactions energy: -567.202 where: short stacking energy: -230.067 Base-Backbone interact. energy: 1.639 local terms energy: -230.487660 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -61.779 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -728.685764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.685764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.101569 (E_RNA) where: Base-Base interactions energy: -511.355 where: short stacking energy: -199.586 Base-Backbone interact. energy: -0.187 local terms energy: -217.559535 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -45.701 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -713.436644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.436644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.724512 (E_RNA) where: Base-Base interactions energy: -514.564 where: short stacking energy: -199.690 Base-Backbone interact. energy: -0.282 local terms energy: -198.878065 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -735.548059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.548059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.140749 (E_RNA) where: Base-Base interactions energy: -514.895 where: short stacking energy: -212.233 Base-Backbone interact. energy: 0.106 local terms energy: -221.351201 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -61.073 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -662.414175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.414175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204053 (E_RNA) where: Base-Base interactions energy: -479.255 where: short stacking energy: -185.580 Base-Backbone interact. energy: 1.440 local terms energy: -185.389651 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -50.053 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -865.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.480494 (E_RNA) where: Base-Base interactions energy: -615.382 where: short stacking energy: -253.080 Base-Backbone interact. energy: -1.469 local terms energy: -249.630021 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -68.377 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -853.837168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.837168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.062401 (E_RNA) where: Base-Base interactions energy: -616.921 where: short stacking energy: -250.197 Base-Backbone interact. energy: 1.098 local terms energy: -241.238986 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -801.572580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.572580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.217989 (E_RNA) where: Base-Base interactions energy: -557.410 where: short stacking energy: -231.175 Base-Backbone interact. energy: 0.130 local terms energy: -244.937445 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -63.558 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -821.906121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.906121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.205705 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -230.782 Base-Backbone interact. energy: -0.596 local terms energy: -234.808731 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -58.023 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: 8 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -775.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.040099 (E_RNA) where: Base-Base interactions energy: -548.385 where: short stacking energy: -225.544 Base-Backbone interact. energy: 0.778 local terms energy: -228.432507 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -58.334 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: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -728.644349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.644349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.122618 (E_RNA) where: Base-Base interactions energy: -522.168 where: short stacking energy: -209.702 Base-Backbone interact. energy: -0.210 local terms energy: -206.744993 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -52.758 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: 5 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -681.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.315529 (E_RNA) where: Base-Base interactions energy: -500.160 where: short stacking energy: -194.169 Base-Backbone interact. energy: -1.519 local terms energy: -180.635645 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.124 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -693.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.276230 (E_RNA) where: Base-Base interactions energy: -478.845 where: short stacking energy: -196.719 Base-Backbone interact. energy: -0.710 local terms energy: -214.720627 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 1.097 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -877.645377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.645377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.831498 (E_RNA) where: Base-Base interactions energy: -618.114 where: short stacking energy: -249.367 Base-Backbone interact. energy: -2.534 local terms energy: -257.182905 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -864.350896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.350896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.299350 (E_RNA) where: Base-Base interactions energy: -621.536 where: short stacking energy: -248.023 Base-Backbone interact. energy: -2.344 local terms energy: -243.419489 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 2.948 (S_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: 435 Temperature: 1.028571 Total energy: -771.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.941082 (E_RNA) where: Base-Base interactions energy: -535.637 where: short stacking energy: -210.759 Base-Backbone interact. energy: -0.319 local terms energy: -235.985377 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -56.591 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -803.259473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.259473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.622754 (E_RNA) where: Base-Base interactions energy: -591.294 where: short stacking energy: -224.455 Base-Backbone interact. energy: -0.817 local terms energy: -211.511968 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -59.508 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: 8 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -754.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.442752 (E_RNA) where: Base-Base interactions energy: -538.888 where: short stacking energy: -233.258 Base-Backbone interact. energy: -0.705 local terms energy: -215.849093 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -718.665082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.665082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.132825 (E_RNA) where: Base-Base interactions energy: -505.871 where: short stacking energy: -199.856 Base-Backbone interact. energy: -0.947 local terms energy: -212.314997 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -60.032 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -698.181254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.661240 (E_RNA) where: Base-Base interactions energy: -506.522 where: short stacking energy: -205.846 Base-Backbone interact. energy: 0.799 local terms energy: -192.937761 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -59.061 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -687.628838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.498231 (E_RNA) where: Base-Base interactions energy: -481.086 where: short stacking energy: -192.239 Base-Backbone interact. energy: 1.525 local terms energy: -208.937224 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -50.134 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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -856.705141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.031530 (E_RNA) where: Base-Base interactions energy: -603.703 where: short stacking energy: -242.949 Base-Backbone interact. energy: -1.175 local terms energy: -252.154177 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -64.399 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -859.363678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.363678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.860013 (E_RNA) where: Base-Base interactions energy: -611.997 where: short stacking energy: -244.607 Base-Backbone interact. energy: -2.119 local terms energy: -246.743891 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -827.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.552087 (E_RNA) where: Base-Base interactions energy: -591.729 where: short stacking energy: -231.881 Base-Backbone interact. energy: -1.429 local terms energy: -234.393850 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -61.177 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: 1 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -762.853971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.853971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.117116 (E_RNA) where: Base-Base interactions energy: -535.050 where: short stacking energy: -216.605 Base-Backbone interact. energy: -0.716 local terms energy: -227.351416 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -748.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.921946 (E_RNA) where: Base-Base interactions energy: -538.667 where: short stacking energy: -219.118 Base-Backbone interact. energy: 0.647 local terms energy: -210.902052 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -733.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.306418 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.765 local terms energy: -206.773643 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -730.554286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.663783 (E_RNA) where: Base-Base interactions energy: -533.296 where: short stacking energy: -205.822 Base-Backbone interact. energy: -0.994 local terms energy: -196.374061 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -57.721 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -674.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.923615 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -189.813 Base-Backbone interact. energy: 3.366 local terms energy: -192.451345 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -851.350935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.350935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.777623 (E_RNA) where: Base-Base interactions energy: -608.607 where: short stacking energy: -256.749 Base-Backbone interact. energy: 0.585 local terms energy: -243.756326 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -68.343 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: 2 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -859.373709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.373709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.866417 (E_RNA) where: Base-Base interactions energy: -610.258 where: short stacking energy: -251.188 Base-Backbone interact. energy: -1.299 local terms energy: -250.309639 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 2.493 (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: 6 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -819.647683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.647683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.214369 (E_RNA) where: Base-Base interactions energy: -578.714 where: short stacking energy: -219.817 Base-Backbone interact. energy: -1.311 local terms energy: -240.189528 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -58.247 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -766.570592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.570592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.629242 (E_RNA) where: Base-Base interactions energy: -543.456 where: short stacking energy: -204.805 Base-Backbone interact. energy: -0.573 local terms energy: -222.600468 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -745.023409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.023409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.445894 (E_RNA) where: Base-Base interactions energy: -528.854 where: short stacking energy: -208.455 Base-Backbone interact. energy: 0.426 local terms energy: -217.017291 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -53.898 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: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -713.308249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.308249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.269671 (E_RNA) where: Base-Base interactions energy: -502.350 where: short stacking energy: -211.127 Base-Backbone interact. energy: -0.407 local terms energy: -211.512170 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -697.230002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.230002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.810896 (E_RNA) where: Base-Base interactions energy: -510.333 where: short stacking energy: -212.477 Base-Backbone interact. energy: -0.130 local terms energy: -187.348405 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -54.280 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -648.055322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.055322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.081034 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -176.928 Base-Backbone interact. energy: 0.328 local terms energy: -180.087964 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -861.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.962698 (E_RNA) where: Base-Base interactions energy: -609.363 where: short stacking energy: -238.122 Base-Backbone interact. energy: -1.559 local terms energy: -253.041317 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 2.210 (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: 4 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -845.834236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.834236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.257424 (E_RNA) where: Base-Base interactions energy: -605.073 where: short stacking energy: -248.392 Base-Backbone interact. energy: -0.325 local terms energy: -240.859116 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -64.895 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -827.221810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.221810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.335090 (E_RNA) where: Base-Base interactions energy: -603.536 where: short stacking energy: -242.873 Base-Backbone interact. energy: 0.444 local terms energy: -224.243572 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -62.264 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: 438 Temperature: 1.092857 Total energy: -762.629366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.629366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.807969 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.337 local terms energy: -216.623233 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -57.564 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: 8 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -763.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.715386 (E_RNA) where: Base-Base interactions energy: -540.057 where: short stacking energy: -217.955 Base-Backbone interact. energy: 0.477 local terms energy: -224.135418 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -746.266582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.266582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.915296 (E_RNA) where: Base-Base interactions energy: -526.153 where: short stacking energy: -203.183 Base-Backbone interact. energy: 0.030 local terms energy: -220.792186 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -57.144 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -704.900569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.900569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.283546 (E_RNA) where: Base-Base interactions energy: -487.896 where: short stacking energy: -188.042 Base-Backbone interact. energy: -0.289 local terms energy: -217.098425 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -48.269 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -673.142952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.142952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.900132 (E_RNA) where: Base-Base interactions energy: -472.975 where: short stacking energy: -186.705 Base-Backbone interact. energy: -1.235 local terms energy: -199.690409 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -859.831850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.831850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.125379 (E_RNA) where: Base-Base interactions energy: -608.443 where: short stacking energy: -245.337 Base-Backbone interact. energy: -1.305 local terms energy: -252.377473 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 2.294 (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: 6 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -877.327809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.327809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.567077 (E_RNA) where: Base-Base interactions energy: -630.619 where: short stacking energy: -253.129 Base-Backbone interact. energy: -0.897 local terms energy: -246.050916 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -804.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.272992 (E_RNA) where: Base-Base interactions energy: -556.204 where: short stacking energy: -224.145 Base-Backbone interact. energy: -0.466 local terms energy: -248.602965 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -762.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.731332 (E_RNA) where: Base-Base interactions energy: -537.483 where: short stacking energy: -216.535 Base-Backbone interact. energy: -0.413 local terms energy: -224.836252 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -68.024 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: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -734.510870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.121935 (E_RNA) where: Base-Base interactions energy: -519.967 where: short stacking energy: -217.038 Base-Backbone interact. energy: -0.779 local terms energy: -214.375755 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -59.233 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -720.836940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.836940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.518735 (E_RNA) where: Base-Base interactions energy: -513.468 where: short stacking energy: -202.848 Base-Backbone interact. energy: -1.090 local terms energy: -206.960955 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -680.165155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.165155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.692389 (E_RNA) where: Base-Base interactions energy: -491.178 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.611 local terms energy: -188.903139 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -49.125 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -657.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.164011 (E_RNA) where: Base-Base interactions energy: -464.512 where: short stacking energy: -179.193 Base-Backbone interact. energy: -1.117 local terms energy: -192.535838 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -42.598 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -881.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.031054 (E_RNA) where: Base-Base interactions energy: -624.389 where: short stacking energy: -242.393 Base-Backbone interact. energy: -1.658 local terms energy: -255.983358 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -68.548 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -849.455406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.455406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.269858 (E_RNA) where: Base-Base interactions energy: -609.209 where: short stacking energy: -236.327 Base-Backbone interact. energy: -0.821 local terms energy: -241.239439 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 1.814 (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: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -784.722390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.722390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.062756 (E_RNA) where: Base-Base interactions energy: -562.243 where: short stacking energy: -229.595 Base-Backbone interact. energy: 0.510 local terms energy: -223.329733 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -60.599 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -809.541270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.541270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.143975 (E_RNA) where: Base-Base interactions energy: -573.390 where: short stacking energy: -226.925 Base-Backbone interact. energy: -0.719 local terms energy: -236.035902 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -63.310 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -725.083611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.083611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.610136 (E_RNA) where: Base-Base interactions energy: -507.569 where: short stacking energy: -196.550 Base-Backbone interact. energy: -1.547 local terms energy: -216.494256 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -54.043 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: 1 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -728.038892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.038892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.476538 (E_RNA) where: Base-Base interactions energy: -523.657 where: short stacking energy: -213.016 Base-Backbone interact. energy: -1.041 local terms energy: -203.778040 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -671.442171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.337216 (E_RNA) where: Base-Base interactions energy: -483.540 where: short stacking energy: -197.764 Base-Backbone interact. energy: -1.076 local terms energy: -187.721850 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.895 (S_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: 440 Temperature: 1.350000 Total energy: -693.282225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.282225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.032854 (E_RNA) where: Base-Base interactions energy: -498.061 where: short stacking energy: -194.552 Base-Backbone interact. energy: -1.637 local terms energy: -194.335359 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -56.141 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -875.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.790691 (E_RNA) where: Base-Base interactions energy: -629.523 where: short stacking energy: -242.830 Base-Backbone interact. energy: -1.078 local terms energy: -245.189542 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -66.475 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: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -855.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.329767 (E_RNA) where: Base-Base interactions energy: -610.695 where: short stacking energy: -236.520 Base-Backbone interact. energy: -1.442 local terms energy: -245.192019 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -777.853353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.853353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332367 (E_RNA) where: Base-Base interactions energy: -553.833 where: short stacking energy: -222.488 Base-Backbone interact. energy: -1.741 local terms energy: -222.757865 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -54.078 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -810.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.569036 (E_RNA) where: Base-Base interactions energy: -575.302 where: short stacking energy: -235.672 Base-Backbone interact. energy: -0.988 local terms energy: -235.279325 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -70.102 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: 5 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -718.074308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.074308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.513476 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -202.187 Base-Backbone interact. energy: -0.841 local terms energy: -211.827186 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.749 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -706.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.868821 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -193.784 Base-Backbone interact. energy: 0.165 local terms energy: -196.659219 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -685.156702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.274333 (E_RNA) where: Base-Base interactions energy: -500.865 where: short stacking energy: -195.150 Base-Backbone interact. energy: 0.539 local terms energy: -184.948584 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -671.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.727414 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.896 local terms energy: -177.479528 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -51.682 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -872.819748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.819748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.945313 (E_RNA) where: Base-Base interactions energy: -610.543 where: short stacking energy: -245.111 Base-Backbone interact. energy: -1.789 local terms energy: -260.613589 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -63.375 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: 2 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -848.383707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.383707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.430831 (E_RNA) where: Base-Base interactions energy: -601.563 where: short stacking energy: -239.559 Base-Backbone interact. energy: -1.146 local terms energy: -248.721236 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 3.047 (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: 4 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -821.104462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.104462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.423003 (E_RNA) where: Base-Base interactions energy: -580.015 where: short stacking energy: -236.895 Base-Backbone interact. energy: -0.971 local terms energy: -240.436733 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -66.535 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: 8 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -773.533782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.151097 (E_RNA) where: Base-Base interactions energy: -547.341 where: short stacking energy: -230.483 Base-Backbone interact. energy: -0.628 local terms energy: -226.181258 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -61.247 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -717.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.517014 (E_RNA) where: Base-Base interactions energy: -514.594 where: short stacking energy: -193.158 Base-Backbone interact. energy: 1.654 local terms energy: -205.577499 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -691.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.814234 (E_RNA) where: Base-Base interactions energy: -479.433 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.845 local terms energy: -212.536074 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -668.496712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.496712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.832587 (E_RNA) where: Base-Base interactions energy: -488.653 where: short stacking energy: -185.870 Base-Backbone interact. energy: -0.690 local terms energy: -179.489155 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -43.257 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -676.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.806538 (E_RNA) where: Base-Base interactions energy: -511.055 where: short stacking energy: -195.372 Base-Backbone interact. energy: 2.881 local terms energy: -168.632320 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -870.951041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.951041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.137557 (E_RNA) where: Base-Base interactions energy: -622.345 where: short stacking energy: -254.361 Base-Backbone interact. energy: -2.294 local terms energy: -246.498582 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -64.167 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: 2 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -826.764689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.764689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.959559 (E_RNA) where: Base-Base interactions energy: -597.511 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.513 local terms energy: -231.935810 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -826.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.345831 (E_RNA) where: Base-Base interactions energy: -586.352 where: short stacking energy: -231.199 Base-Backbone interact. energy: 3.017 local terms energy: -244.011101 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -68.124 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -761.235790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.429714 (E_RNA) where: Base-Base interactions energy: -540.623 where: short stacking energy: -215.653 Base-Backbone interact. energy: -0.202 local terms energy: -220.604805 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -735.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.290656 (E_RNA) where: Base-Base interactions energy: -530.107 where: short stacking energy: -213.804 Base-Backbone interact. energy: -1.177 local terms energy: -205.007497 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -57.464 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: 7 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -667.007550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.342817 (E_RNA) where: Base-Base interactions energy: -483.891 where: short stacking energy: -188.278 Base-Backbone interact. energy: -1.098 local terms energy: -182.353672 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -45.655 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: 5 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -683.436593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.250629 (E_RNA) where: Base-Base interactions energy: -475.336 where: short stacking energy: -191.236 Base-Backbone interact. energy: -0.454 local terms energy: -208.461093 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -50.242 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -674.833838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.833838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.175464 (E_RNA) where: Base-Base interactions energy: -477.482 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.473 local terms energy: -197.221094 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -883.741473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.741473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.197836 (E_RNA) where: Base-Base interactions energy: -634.003 where: short stacking energy: -244.816 Base-Backbone interact. energy: -1.654 local terms energy: -248.540756 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -64.484 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: 2 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -854.200712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.200712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.861393 (E_RNA) where: Base-Base interactions energy: -607.426 where: short stacking energy: -235.414 Base-Backbone interact. energy: -0.707 local terms energy: -248.728181 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 2.661 (S_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: 444 Temperature: 1.028571 Total energy: -823.582929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.582929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.985797 (E_RNA) where: Base-Base interactions energy: -583.860 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.676 local terms energy: -239.449962 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -59.790 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -751.536564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.536564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.861842 (E_RNA) where: Base-Base interactions energy: -520.184 where: short stacking energy: -200.079 Base-Backbone interact. energy: -0.475 local terms energy: -231.203338 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -53.811 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: 1 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -731.406508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.406508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.575504 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -195.146 Base-Backbone interact. energy: -1.579 local terms energy: -218.416985 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -58.078 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: 7 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -713.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.096758 (E_RNA) where: Base-Base interactions energy: -514.608 where: short stacking energy: -205.759 Base-Backbone interact. energy: -0.507 local terms energy: -198.981942 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -50.743 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -677.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.396578 (E_RNA) where: Base-Base interactions energy: -485.337 where: short stacking energy: -189.390 Base-Backbone interact. energy: -0.201 local terms energy: -192.858315 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -666.055628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.055628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.366798 (E_RNA) where: Base-Base interactions energy: -499.103 where: short stacking energy: -194.786 Base-Backbone interact. energy: -0.224 local terms energy: -167.040356 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -855.985846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.985846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.115308 (E_RNA) where: Base-Base interactions energy: -603.741 where: short stacking energy: -233.885 Base-Backbone interact. energy: -1.631 local terms energy: -250.743028 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -852.919293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.919293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.466190 (E_RNA) where: Base-Base interactions energy: -605.419 where: short stacking energy: -252.041 Base-Backbone interact. energy: -0.045 local terms energy: -251.002381 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 3.547 (S_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: 445 Temperature: 1.028571 Total energy: -821.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.517198 (E_RNA) where: Base-Base interactions energy: -591.367 where: short stacking energy: -231.593 Base-Backbone interact. energy: -1.536 local terms energy: -228.614500 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -55.298 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -788.419840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.419840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.879618 (E_RNA) where: Base-Base interactions energy: -550.348 where: short stacking energy: -210.569 Base-Backbone interact. energy: -0.477 local terms energy: -238.054754 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -750.737381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.737381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.095158 (E_RNA) where: Base-Base interactions energy: -548.116 where: short stacking energy: -215.731 Base-Backbone interact. energy: -1.331 local terms energy: -201.647969 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -749.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.198192 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -215.534 Base-Backbone interact. energy: 1.719 local terms energy: -216.399927 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -685.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.094535 (E_RNA) where: Base-Base interactions energy: -495.662 where: short stacking energy: -200.433 Base-Backbone interact. energy: -2.396 local terms energy: -188.036855 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -43.271 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -641.539312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.539312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.758901 (E_RNA) where: Base-Base interactions energy: -472.237 where: short stacking energy: -170.236 Base-Backbone interact. energy: 0.860 local terms energy: -171.381525 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 1.220 (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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -866.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.387462 (E_RNA) where: Base-Base interactions energy: -616.139 where: short stacking energy: -242.750 Base-Backbone interact. energy: -2.057 local terms energy: -249.191182 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -846.809597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.809597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.156524 (E_RNA) where: Base-Base interactions energy: -602.569 where: short stacking energy: -236.340 Base-Backbone interact. energy: -0.749 local terms energy: -246.838900 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -831.386934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.386934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.585702 (E_RNA) where: Base-Base interactions energy: -606.505 where: short stacking energy: -236.970 Base-Backbone interact. energy: 2.125 local terms energy: -227.205603 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -794.129486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.129486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.000544 (E_RNA) where: Base-Base interactions energy: -552.900 where: short stacking energy: -220.767 Base-Backbone interact. energy: -1.474 local terms energy: -240.626938 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -752.690781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.690781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.139347 (E_RNA) where: Base-Base interactions energy: -526.902 where: short stacking energy: -216.041 Base-Backbone interact. energy: -1.816 local terms energy: -224.420553 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -58.100 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -758.309273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.839993 (E_RNA) where: Base-Base interactions energy: -545.501 where: short stacking energy: -226.519 Base-Backbone interact. energy: -0.694 local terms energy: -212.645126 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -62.470 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -694.766408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.766408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.071303 (E_RNA) where: Base-Base interactions energy: -508.348 where: short stacking energy: -196.134 Base-Backbone interact. energy: -1.693 local terms energy: -185.030717 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -48.320 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -655.248999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.248999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.617566 (E_RNA) where: Base-Base interactions energy: -468.987 where: short stacking energy: -180.242 Base-Backbone interact. energy: 2.476 local terms energy: -190.106958 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -858.429518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.429518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.671758 (E_RNA) where: Base-Base interactions energy: -614.447 where: short stacking energy: -243.062 Base-Backbone interact. energy: -1.575 local terms energy: -242.649915 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -68.153 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: 2 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -879.165960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.165960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.618957 (E_RNA) where: Base-Base interactions energy: -622.693 where: short stacking energy: -254.780 Base-Backbone interact. energy: -0.960 local terms energy: -257.965276 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -798.102853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.308256 (E_RNA) where: Base-Base interactions energy: -586.394 where: short stacking energy: -218.364 Base-Backbone interact. energy: 1.986 local terms energy: -213.900501 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -754.943847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.943847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.607502 (E_RNA) where: Base-Base interactions energy: -550.807 where: short stacking energy: -235.188 Base-Backbone interact. energy: -1.759 local terms energy: -203.041683 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -762.774765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.774765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.915350 (E_RNA) where: Base-Base interactions energy: -557.212 where: short stacking energy: -218.015 Base-Backbone interact. energy: -0.717 local terms energy: -204.986843 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -63.033 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: 8 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -741.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.061870 (E_RNA) where: Base-Base interactions energy: -519.307 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.304 local terms energy: -222.450850 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -55.788 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -706.889179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.889179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.167885 (E_RNA) where: Base-Base interactions energy: -504.896 where: short stacking energy: -207.187 Base-Backbone interact. energy: -0.487 local terms energy: -201.785466 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -55.539 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -644.551648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.551648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.411194 (E_RNA) where: Base-Base interactions energy: -456.363 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.117 local terms energy: -189.930493 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -855.694480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.694480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.892305 (E_RNA) where: Base-Base interactions energy: -621.688 where: short stacking energy: -229.566 Base-Backbone interact. energy: -1.410 local terms energy: -232.794166 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -61.865 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -857.799242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.799242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.108338 (E_RNA) where: Base-Base interactions energy: -598.336 where: short stacking energy: -245.066 Base-Backbone interact. energy: -1.037 local terms energy: -260.735969 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -829.084510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.084510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.374436 (E_RNA) where: Base-Base interactions energy: -573.255 where: short stacking energy: -228.652 Base-Backbone interact. energy: -0.598 local terms energy: -255.521824 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -65.872 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: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -757.541884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.541884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.340776 (E_RNA) where: Base-Base interactions energy: -536.055 where: short stacking energy: -219.814 Base-Backbone interact. energy: -0.874 local terms energy: -221.411879 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -59.696 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: 448 Temperature: 1.157143 Total energy: -762.989552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.989552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.298523 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -219.065 Base-Backbone interact. energy: -1.300 local terms energy: -219.056009 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -728.418008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.418008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.008478 (E_RNA) where: Base-Base interactions energy: -514.314 where: short stacking energy: -204.737 Base-Backbone interact. energy: -2.633 local terms energy: -212.061155 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -54.594 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: 7 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -691.733503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.733503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.816254 (E_RNA) where: Base-Base interactions energy: -497.798 where: short stacking energy: -196.241 Base-Backbone interact. energy: -1.616 local terms energy: -193.402930 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 1.083 (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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -644.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.873318 (E_RNA) where: Base-Base interactions energy: -469.017 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.597 local terms energy: -176.258441 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -857.669437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.669437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.888851 (E_RNA) where: Base-Base interactions energy: -627.712 where: short stacking energy: -251.583 Base-Backbone interact. energy: 1.036 local terms energy: -231.212792 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -851.335362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.335362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.183992 (E_RNA) where: Base-Base interactions energy: -600.829 where: short stacking energy: -250.750 Base-Backbone interact. energy: -1.149 local terms energy: -252.206223 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -811.869928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.869928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.458237 (E_RNA) where: Base-Base interactions energy: -578.097 where: short stacking energy: -225.163 Base-Backbone interact. energy: -0.816 local terms energy: -233.544898 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -62.093 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -767.534449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.097887 (E_RNA) where: Base-Base interactions energy: -549.965 where: short stacking energy: -222.808 Base-Backbone interact. energy: -0.819 local terms energy: -217.314434 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -746.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.107753 (E_RNA) where: Base-Base interactions energy: -527.649 where: short stacking energy: -216.956 Base-Backbone interact. energy: -1.645 local terms energy: -217.813327 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -726.024329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.024329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.726193 (E_RNA) where: Base-Base interactions energy: -517.072 where: short stacking energy: -207.865 Base-Backbone interact. energy: -0.483 local terms energy: -209.171363 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -52.863 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -674.451771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.451771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.728866 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.353 local terms energy: -196.812533 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.835 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -649.999096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.999096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.697349 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.106 local terms energy: -198.582847 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -45.631 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -861.386272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.578131 (E_RNA) where: Base-Base interactions energy: -608.592 where: short stacking energy: -245.942 Base-Backbone interact. energy: -1.949 local terms energy: -254.036695 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 3.192 (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: 6 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -853.055369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.055369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.657982 (E_RNA) where: Base-Base interactions energy: -614.145 where: short stacking energy: -243.057 Base-Backbone interact. energy: -0.946 local terms energy: -238.567230 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -768.750314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.750314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.110239 (E_RNA) where: Base-Base interactions energy: -541.019 where: short stacking energy: -217.424 Base-Backbone interact. energy: -1.525 local terms energy: -226.566454 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -780.252838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.252838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.660186 (E_RNA) where: Base-Base interactions energy: -571.279 where: short stacking energy: -218.437 Base-Backbone interact. energy: 0.009 local terms energy: -209.390091 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -58.826 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -756.258653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.685469 (E_RNA) where: Base-Base interactions energy: -547.069 where: short stacking energy: -213.889 Base-Backbone interact. energy: -0.452 local terms energy: -209.164324 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -741.261655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.261655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.508240 (E_RNA) where: Base-Base interactions energy: -530.015 where: short stacking energy: -209.554 Base-Backbone interact. energy: 0.868 local terms energy: -212.361480 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -47.429 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: 7 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -680.399213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.399213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.654553 (E_RNA) where: Base-Base interactions energy: -496.146 where: short stacking energy: -188.920 Base-Backbone interact. energy: 1.270 local terms energy: -185.778879 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -40.571 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -653.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.186321 (E_RNA) where: Base-Base interactions energy: -475.949 where: short stacking energy: -172.721 Base-Backbone interact. energy: -2.223 local terms energy: -184.014623 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 8.857 (S_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: 451 Temperature: 0.900000 Total energy: -869.033099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.033099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.000496 (E_RNA) where: Base-Base interactions energy: -608.338 where: short stacking energy: -242.876 Base-Backbone interact. energy: -1.613 local terms energy: -262.049050 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -853.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.519331 (E_RNA) where: Base-Base interactions energy: -610.109 where: short stacking energy: -243.577 Base-Backbone interact. energy: -1.815 local terms energy: -241.595646 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -61.998 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: 5 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -778.971448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.971448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.878101 (E_RNA) where: Base-Base interactions energy: -550.575 where: short stacking energy: -226.149 Base-Backbone interact. energy: -0.326 local terms energy: -228.977276 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -61.724 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -788.742115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.742115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.206498 (E_RNA) where: Base-Base interactions energy: -567.474 where: short stacking energy: -224.786 Base-Backbone interact. energy: -1.385 local terms energy: -220.347646 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -754.091265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.091265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.718910 (E_RNA) where: Base-Base interactions energy: -530.340 where: short stacking energy: -207.547 Base-Backbone interact. energy: -2.706 local terms energy: -221.672472 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -769.259244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.259244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.939112 (E_RNA) where: Base-Base interactions energy: -560.156 where: short stacking energy: -229.893 Base-Backbone interact. energy: 0.862 local terms energy: -210.644850 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -54.586 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -641.086928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.684201 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.148 local terms energy: -184.217627 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -628.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672972 (E_RNA) where: Base-Base interactions energy: -458.772 where: short stacking energy: -167.649 Base-Backbone interact. energy: 0.897 local terms energy: -173.797739 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -872.459293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.692301 (E_RNA) where: Base-Base interactions energy: -630.711 where: short stacking energy: -249.431 Base-Backbone interact. energy: -0.279 local terms energy: -241.702102 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -864.973419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.973419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.138164 (E_RNA) where: Base-Base interactions energy: -617.612 where: short stacking energy: -242.380 Base-Backbone interact. energy: -0.640 local terms energy: -248.886357 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: 2.165 (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: 4 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -795.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.478806 (E_RNA) where: Base-Base interactions energy: -567.552 where: short stacking energy: -227.786 Base-Backbone interact. energy: -0.339 local terms energy: -228.588568 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -63.227 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -769.018650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.018650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.312930 (E_RNA) where: Base-Base interactions energy: -541.243 where: short stacking energy: -221.380 Base-Backbone interact. energy: -0.879 local terms energy: -227.191749 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -765.286159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.286159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.146784 (E_RNA) where: Base-Base interactions energy: -549.644 where: short stacking energy: -219.886 Base-Backbone interact. energy: 1.597 local terms energy: -218.099996 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -59.402 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -719.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762934 (E_RNA) where: Base-Base interactions energy: -532.612 where: short stacking energy: -202.729 Base-Backbone interact. energy: -0.786 local terms energy: -186.364495 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -42.501 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: 3 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -656.866919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.866919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.277735 (E_RNA) where: Base-Base interactions energy: -479.790 where: short stacking energy: -180.689 Base-Backbone interact. energy: 0.145 local terms energy: -177.632503 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -38.954 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -640.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.000041 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -177.523 Base-Backbone interact. energy: -1.380 local terms energy: -181.936837 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -857.353172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.353172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.535636 (E_RNA) where: Base-Base interactions energy: -607.330 where: short stacking energy: -237.581 Base-Backbone interact. energy: 1.175 local terms energy: -251.380877 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -61.317 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: 2 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -830.422378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.422378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.000467 (E_RNA) where: Base-Base interactions energy: -599.441 where: short stacking energy: -240.391 Base-Backbone interact. energy: -1.352 local terms energy: -232.207114 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 2.578 (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: 4 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -803.202820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.615416 (E_RNA) where: Base-Base interactions energy: -573.559 where: short stacking energy: -219.338 Base-Backbone interact. energy: -1.370 local terms energy: -228.687351 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -56.258 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -752.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.038372 (E_RNA) where: Base-Base interactions energy: -537.496 where: short stacking energy: -222.674 Base-Backbone interact. energy: 0.131 local terms energy: -215.673571 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -54.438 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -763.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.401508 (E_RNA) where: Base-Base interactions energy: -541.115 where: short stacking energy: -208.617 Base-Backbone interact. energy: -1.254 local terms energy: -221.032214 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -723.479529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.479529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.687775 (E_RNA) where: Base-Base interactions energy: -514.010 where: short stacking energy: -207.697 Base-Backbone interact. energy: 0.412 local terms energy: -210.090079 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -643.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.125951 (E_RNA) where: Base-Base interactions energy: -471.683 where: short stacking energy: -172.784 Base-Backbone interact. energy: -2.255 local terms energy: -170.188651 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.065 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -653.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.381693 (E_RNA) where: Base-Base interactions energy: -472.382 where: short stacking energy: -178.438 Base-Backbone interact. energy: -0.417 local terms energy: -181.582907 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 1.209 (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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -860.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.120699 (E_RNA) where: Base-Base interactions energy: -621.709 where: short stacking energy: -252.351 Base-Backbone interact. energy: -1.016 local terms energy: -238.396300 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -61.820 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -835.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.347737 (E_RNA) where: Base-Base interactions energy: -596.486 where: short stacking energy: -240.017 Base-Backbone interact. energy: -0.227 local terms energy: -241.634293 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -799.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.094484 (E_RNA) where: Base-Base interactions energy: -567.398 where: short stacking energy: -215.690 Base-Backbone interact. energy: -1.693 local terms energy: -231.002845 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -59.515 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: 5 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -759.759881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.759881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.494138 (E_RNA) where: Base-Base interactions energy: -540.250 where: short stacking energy: -224.225 Base-Backbone interact. energy: -0.869 local terms energy: -219.375688 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -59.589 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -791.985397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.348855 (E_RNA) where: Base-Base interactions energy: -564.639 where: short stacking energy: -226.345 Base-Backbone interact. energy: -0.245 local terms energy: -227.465583 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -63.534 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: 8 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -714.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.618809 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -190.618 Base-Backbone interact. energy: 0.102 local terms energy: -214.922990 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -668.344297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.344297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.291015 (E_RNA) where: Base-Base interactions energy: -475.008 where: short stacking energy: -182.107 Base-Backbone interact. energy: -0.102 local terms energy: -195.180642 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -616.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352191 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -174.625 Base-Backbone interact. energy: -1.346 local terms energy: -185.437697 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -878.275850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.688916 (E_RNA) where: Base-Base interactions energy: -630.267 where: short stacking energy: -248.988 Base-Backbone interact. energy: -0.429 local terms energy: -247.993306 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -63.368 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: 4 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -829.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.250893 (E_RNA) where: Base-Base interactions energy: -577.486 where: short stacking energy: -220.553 Base-Backbone interact. energy: -1.494 local terms energy: -251.270372 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -61.816 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: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -815.196810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.196810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.959291 (E_RNA) where: Base-Base interactions energy: -579.065 where: short stacking energy: -223.663 Base-Backbone interact. energy: -2.695 local terms energy: -237.198442 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 3.762 (S_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: 1.092857 Total energy: -776.655626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.655626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.425631 (E_RNA) where: Base-Base interactions energy: -553.483 where: short stacking energy: -236.426 Base-Backbone interact. energy: -0.807 local terms energy: -223.135838 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -65.103 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -740.177091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.177091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.605685 (E_RNA) where: Base-Base interactions energy: -537.880 where: short stacking energy: -219.706 Base-Backbone interact. energy: -0.911 local terms energy: -201.814334 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -722.089493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.089493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.677612 (E_RNA) where: Base-Base interactions energy: -510.540 where: short stacking energy: -205.372 Base-Backbone interact. energy: -3.081 local terms energy: -209.056690 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.914 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -687.381030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.381030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.463159 (E_RNA) where: Base-Base interactions energy: -492.945 where: short stacking energy: -189.098 Base-Backbone interact. energy: 0.089 local terms energy: -195.606762 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 1.082 (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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -625.457954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.457954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.379730 (E_RNA) where: Base-Base interactions energy: -451.361 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.404 local terms energy: -177.614938 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -864.687501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.687501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.998551 (E_RNA) where: Base-Base interactions energy: -622.951 where: short stacking energy: -248.829 Base-Backbone interact. energy: -2.619 local terms energy: -239.428764 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -853.709732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.709732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.943531 (E_RNA) where: Base-Base interactions energy: -608.768 where: short stacking energy: -240.526 Base-Backbone interact. energy: -0.017 local terms energy: -245.159011 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -66.950 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: 456 Temperature: 1.028571 Total energy: -806.585032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.849528 (E_RNA) where: Base-Base interactions energy: -578.072 where: short stacking energy: -217.678 Base-Backbone interact. energy: -0.327 local terms energy: -231.450596 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 3.264 (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: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -761.274090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.274090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.493975 (E_RNA) where: Base-Base interactions energy: -539.428 where: short stacking energy: -217.410 Base-Backbone interact. energy: -1.390 local terms energy: -221.675336 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 1.220 (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: 456 Temperature: 1.157143 Total energy: -723.202971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.202971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.386758 (E_RNA) where: Base-Base interactions energy: -509.015 where: short stacking energy: -192.643 Base-Backbone interact. energy: -0.803 local terms energy: -213.569062 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -718.399761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.399761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.593112 (E_RNA) where: Base-Base interactions energy: -512.791 where: short stacking energy: -194.183 Base-Backbone interact. energy: -1.473 local terms energy: -204.329195 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -692.597220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.597220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.064961 (E_RNA) where: Base-Base interactions energy: -497.412 where: short stacking energy: -197.430 Base-Backbone interact. energy: -1.418 local terms energy: -194.235418 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -54.105 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -638.110891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.110891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.411869 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.959 local terms energy: -187.380558 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 1.301 (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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -863.395502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.395502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.635866 (E_RNA) where: Base-Base interactions energy: -614.266 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.337 local terms energy: -249.032216 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -59.650 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: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -847.975756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.975756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.109112 (E_RNA) where: Base-Base interactions energy: -603.910 where: short stacking energy: -233.653 Base-Backbone interact. energy: -2.935 local terms energy: -241.264664 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -71.121 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: 457 Temperature: 1.028571 Total energy: -811.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.282942 (E_RNA) where: Base-Base interactions energy: -583.305 where: short stacking energy: -223.243 Base-Backbone interact. energy: -1.633 local terms energy: -229.345051 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 2.552 (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: 457 Temperature: 1.092857 Total energy: -760.213091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.213091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.356021 (E_RNA) where: Base-Base interactions energy: -529.180 where: short stacking energy: -202.606 Base-Backbone interact. energy: -1.220 local terms energy: -229.956312 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -57.535 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: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -722.942194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.942194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.589776 (E_RNA) where: Base-Base interactions energy: -506.019 where: short stacking energy: -200.460 Base-Backbone interact. energy: -0.948 local terms energy: -216.622662 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -53.896 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -737.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.690686 (E_RNA) where: Base-Base interactions energy: -512.949 where: short stacking energy: -212.879 Base-Backbone interact. energy: -1.681 local terms energy: -223.059885 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -712.420056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.784429 (E_RNA) where: Base-Base interactions energy: -518.838 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.430 local terms energy: -193.515938 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -52.699 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -644.078583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.078583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.581417 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -166.837 Base-Backbone interact. energy: 0.639 local terms energy: -196.917131 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -859.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.491623 (E_RNA) where: Base-Base interactions energy: -606.751 where: short stacking energy: -243.784 Base-Backbone interact. energy: 1.557 local terms energy: -254.298109 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -71.866 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: 6 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -826.562592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.562592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.690693 (E_RNA) where: Base-Base interactions energy: -590.695 where: short stacking energy: -232.872 Base-Backbone interact. energy: -1.011 local terms energy: -234.985073 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -57.739 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: 458 Temperature: 1.028571 Total energy: -843.266728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.266728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.752565 (E_RNA) where: Base-Base interactions energy: -596.497 where: short stacking energy: -239.993 Base-Backbone interact. energy: 0.049 local terms energy: -249.303806 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 2.486 (S_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: 1.092857 Total energy: -777.059074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.059074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.248200 (E_RNA) where: Base-Base interactions energy: -546.457 where: short stacking energy: -224.993 Base-Backbone interact. energy: -0.292 local terms energy: -230.499859 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -62.238 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: 5 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -755.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.285502 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -213.959 Base-Backbone interact. energy: -0.182 local terms energy: -226.395011 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -59.143 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -716.928391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.928391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.432331 (E_RNA) where: Base-Base interactions energy: -503.258 where: short stacking energy: -191.580 Base-Backbone interact. energy: -1.210 local terms energy: -212.965006 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -51.711 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -695.975757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.975757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.354173 (E_RNA) where: Base-Base interactions energy: -504.807 where: short stacking energy: -207.102 Base-Backbone interact. energy: -0.839 local terms energy: -190.707465 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -660.276012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.276012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.950161 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -189.969 Base-Backbone interact. energy: -1.086 local terms energy: -191.045394 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -873.250426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.250426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.469014 (E_RNA) where: Base-Base interactions energy: -617.484 where: short stacking energy: -250.133 Base-Backbone interact. energy: -2.720 local terms energy: -253.264894 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -843.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.074151 (E_RNA) where: Base-Base interactions energy: -608.105 where: short stacking energy: -232.819 Base-Backbone interact. energy: -0.682 local terms energy: -237.287651 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -814.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.228508 (E_RNA) where: Base-Base interactions energy: -575.800 where: short stacking energy: -218.403 Base-Backbone interact. energy: -0.741 local terms energy: -238.687401 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -782.230666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.230666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.506319 (E_RNA) where: Base-Base interactions energy: -551.014 where: short stacking energy: -228.913 Base-Backbone interact. energy: -0.277 local terms energy: -231.214719 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -63.080 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: 5 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -758.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.994895 (E_RNA) where: Base-Base interactions energy: -544.877 where: short stacking energy: -228.409 Base-Backbone interact. energy: 0.401 local terms energy: -214.519282 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -61.159 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -709.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.263043 (E_RNA) where: Base-Base interactions energy: -510.238 where: short stacking energy: -209.061 Base-Backbone interact. energy: 0.229 local terms energy: -200.253970 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -688.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.569682 (E_RNA) where: Base-Base interactions energy: -487.087 where: short stacking energy: -192.615 Base-Backbone interact. energy: -1.103 local terms energy: -200.379665 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -48.832 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -656.628199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.628199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481592 (E_RNA) where: Base-Base interactions energy: -461.707 where: short stacking energy: -192.252 Base-Backbone interact. energy: -1.294 local terms energy: -194.481222 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -857.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.437820 (E_RNA) where: Base-Base interactions energy: -601.325 where: short stacking energy: -236.943 Base-Backbone interact. energy: 1.295 local terms energy: -257.407745 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -68.550 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: 2 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -834.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.919637 (E_RNA) where: Base-Base interactions energy: -590.274 where: short stacking energy: -230.034 Base-Backbone interact. energy: -2.022 local terms energy: -244.623595 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -830.646929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.786152 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.227 local terms energy: -237.594618 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -64.104 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: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -773.677435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.677435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.955457 (E_RNA) where: Base-Base interactions energy: -549.781 where: short stacking energy: -211.412 Base-Backbone interact. energy: 1.107 local terms energy: -225.281653 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -59.841 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: 5 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -776.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.350370 (E_RNA) where: Base-Base interactions energy: -554.630 where: short stacking energy: -228.027 Base-Backbone interact. energy: -0.565 local terms energy: -222.154755 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -62.021 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -738.318066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.318066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.139386 (E_RNA) where: Base-Base interactions energy: -524.113 where: short stacking energy: -215.484 Base-Backbone interact. energy: -1.443 local terms energy: -213.583733 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.821 (S_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: 460 Temperature: 1.285714 Total energy: -677.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.383104 (E_RNA) where: Base-Base interactions energy: -498.754 where: short stacking energy: -192.568 Base-Backbone interact. energy: -0.234 local terms energy: -179.395723 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -43.405 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -689.032484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.032484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.056418 (E_RNA) where: Base-Base interactions energy: -510.242 where: short stacking energy: -198.996 Base-Backbone interact. energy: -1.547 local terms energy: -177.268129 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -868.086751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.086751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.799033 (E_RNA) where: Base-Base interactions energy: -620.925 where: short stacking energy: -246.739 Base-Backbone interact. energy: -0.559 local terms energy: -247.315168 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -71.894 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: 6 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -853.876835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.876835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.358495 (E_RNA) where: Base-Base interactions energy: -604.943 where: short stacking energy: -240.043 Base-Backbone interact. energy: -1.019 local terms energy: -248.397064 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -837.166201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.166201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.501216 (E_RNA) where: Base-Base interactions energy: -595.003 where: short stacking energy: -248.220 Base-Backbone interact. energy: -2.219 local terms energy: -243.280046 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -788.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.445379 (E_RNA) where: Base-Base interactions energy: -553.259 where: short stacking energy: -225.822 Base-Backbone interact. energy: -0.571 local terms energy: -234.616312 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -756.504139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.673227 (E_RNA) where: Base-Base interactions energy: -530.444 where: short stacking energy: -204.966 Base-Backbone interact. energy: -1.683 local terms energy: -224.545730 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -63.997 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: 7 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -717.747659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.747659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.076716 (E_RNA) where: Base-Base interactions energy: -498.418 where: short stacking energy: -195.762 Base-Backbone interact. energy: -0.432 local terms energy: -219.227284 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -51.035 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: 8 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -687.070675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.070675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.981104 (E_RNA) where: Base-Base interactions energy: -486.101 where: short stacking energy: -188.879 Base-Backbone interact. energy: -0.620 local terms energy: -202.260141 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -659.308702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.308702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543584 (E_RNA) where: Base-Base interactions energy: -475.135 where: short stacking energy: -166.268 Base-Backbone interact. energy: 1.216 local terms energy: -186.624704 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -868.724146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.724146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.956186 (E_RNA) where: Base-Base interactions energy: -616.010 where: short stacking energy: -245.790 Base-Backbone interact. energy: -0.610 local terms energy: -252.336862 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -850.293477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.293477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.633338 (E_RNA) where: Base-Base interactions energy: -613.185 where: short stacking energy: -239.534 Base-Backbone interact. energy: -0.315 local terms energy: -237.133601 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -64.386 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: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -819.780711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.780711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.854248 (E_RNA) where: Base-Base interactions energy: -588.485 where: short stacking energy: -230.026 Base-Backbone interact. energy: -2.554 local terms energy: -228.815903 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -62.218 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: 2 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -821.746469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.746469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.241159 (E_RNA) where: Base-Base interactions energy: -585.488 where: short stacking energy: -231.766 Base-Backbone interact. energy: -0.933 local terms energy: -237.819975 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 2.495 (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: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -759.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.591318 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -206.252 Base-Backbone interact. energy: -1.621 local terms energy: -219.104073 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -62.087 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -714.184492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.184492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.145435 (E_RNA) where: Base-Base interactions energy: -493.633 where: short stacking energy: -196.727 Base-Backbone interact. energy: 0.580 local terms energy: -222.091782 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -687.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.582148 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -200.980 Base-Backbone interact. energy: -1.757 local terms energy: -200.126999 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -638.225571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.225571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.193154 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.612 local terms energy: -187.287247 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -39.253 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -885.774513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.928854 (E_RNA) where: Base-Base interactions energy: -624.798 where: short stacking energy: -248.219 Base-Backbone interact. energy: -1.258 local terms energy: -259.873290 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -853.139391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.139391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.607030 (E_RNA) where: Base-Base interactions energy: -610.751 where: short stacking energy: -223.291 Base-Backbone interact. energy: -1.671 local terms energy: -241.184220 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -57.527 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -842.427673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.663729 (E_RNA) where: Base-Base interactions energy: -586.746 where: short stacking energy: -248.921 Base-Backbone interact. energy: -0.308 local terms energy: -255.610087 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -810.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.280427 (E_RNA) where: Base-Base interactions energy: -581.735 where: short stacking energy: -222.446 Base-Backbone interact. energy: 1.814 local terms energy: -233.359071 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 2.641 (S_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: 463 Temperature: 1.157143 Total energy: -749.568865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.568865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898564 (E_RNA) where: Base-Base interactions energy: -543.516 where: short stacking energy: -211.817 Base-Backbone interact. energy: -2.250 local terms energy: -204.132591 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -55.596 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: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -713.418787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.418787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.638208 (E_RNA) where: Base-Base interactions energy: -504.661 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.362 local terms energy: -208.615178 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -697.693291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.693291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.117860 (E_RNA) where: Base-Base interactions energy: -504.019 where: short stacking energy: -195.721 Base-Backbone interact. energy: -1.106 local terms energy: -194.992734 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -644.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.995148 (E_RNA) where: Base-Base interactions energy: -461.201 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.356 local terms energy: -183.438209 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -870.581877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.581877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.655877 (E_RNA) where: Base-Base interactions energy: -621.450 where: short stacking energy: -254.850 Base-Backbone interact. energy: -0.658 local terms energy: -248.548272 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -72.284 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: 6 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -838.668482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.668482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.164635 (E_RNA) where: Base-Base interactions energy: -614.386 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.988 local terms energy: -223.791346 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -57.611 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -818.383653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.881033 (E_RNA) where: Base-Base interactions energy: -577.530 where: short stacking energy: -249.103 Base-Backbone interact. energy: 0.819 local terms energy: -242.170519 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -69.370 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -807.101476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.101476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.395507 (E_RNA) where: Base-Base interactions energy: -595.049 where: short stacking energy: -238.829 Base-Backbone interact. energy: -0.999 local terms energy: -213.347326 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -745.443715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.443715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.993052 (E_RNA) where: Base-Base interactions energy: -526.600 where: short stacking energy: -218.685 Base-Backbone interact. energy: -0.784 local terms energy: -218.608647 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -57.212 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -735.942807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.942807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.566732 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -203.756 Base-Backbone interact. energy: -1.915 local terms energy: -216.746144 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -59.163 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: 8 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -692.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.730900 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.317 local terms energy: -219.605264 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -673.702399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.702399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.142401 (E_RNA) where: Base-Base interactions energy: -498.445 where: short stacking energy: -203.502 Base-Backbone interact. energy: -0.481 local terms energy: -175.216422 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -860.742935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.742935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.861948 (E_RNA) where: Base-Base interactions energy: -625.233 where: short stacking energy: -249.654 Base-Backbone interact. energy: -0.055 local terms energy: -235.573114 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -66.368 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: 1 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -817.748726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.748726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.059029 (E_RNA) where: Base-Base interactions energy: -574.312 where: short stacking energy: -229.710 Base-Backbone interact. energy: -0.223 local terms energy: -243.523954 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -57.989 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -822.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.520563 (E_RNA) where: Base-Base interactions energy: -584.878 where: short stacking energy: -228.621 Base-Backbone interact. energy: -0.935 local terms energy: -236.707281 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -818.460794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.460794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.621581 (E_RNA) where: Base-Base interactions energy: -589.136 where: short stacking energy: -233.471 Base-Backbone interact. energy: -0.534 local terms energy: -230.952260 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 2.161 (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: 7 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -761.913271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.913271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.280288 (E_RNA) where: Base-Base interactions energy: -541.026 where: short stacking energy: -221.346 Base-Backbone interact. energy: 2.263 local terms energy: -223.517300 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -741.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.164844 (E_RNA) where: Base-Base interactions energy: -527.435 where: short stacking energy: -221.009 Base-Backbone interact. energy: -0.928 local terms energy: -213.802190 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -51.357 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: 465 Temperature: 1.285714 Total energy: -685.378460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.378460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.057281 (E_RNA) where: Base-Base interactions energy: -502.250 where: short stacking energy: -197.082 Base-Backbone interact. energy: -1.118 local terms energy: -182.689830 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.836 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -665.182097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.182097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.506858 (E_RNA) where: Base-Base interactions energy: -481.541 where: short stacking energy: -178.195 Base-Backbone interact. energy: 0.695 local terms energy: -185.661712 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -877.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.019206 (E_RNA) where: Base-Base interactions energy: -625.606 where: short stacking energy: -252.051 Base-Backbone interact. energy: -1.166 local terms energy: -251.247151 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -806.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.503723 (E_RNA) where: Base-Base interactions energy: -567.840 where: short stacking energy: -225.064 Base-Backbone interact. energy: -1.003 local terms energy: -237.660564 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -814.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.485558 (E_RNA) where: Base-Base interactions energy: -580.171 where: short stacking energy: -235.537 Base-Backbone interact. energy: -1.168 local terms energy: -236.146701 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -825.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.919779 (E_RNA) where: Base-Base interactions energy: -585.718 where: short stacking energy: -226.728 Base-Backbone interact. energy: -1.386 local terms energy: -238.816106 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -58.172 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: 5 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -753.608987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.942966 (E_RNA) where: Base-Base interactions energy: -528.623 where: short stacking energy: -212.962 Base-Backbone interact. energy: -0.469 local terms energy: -224.850950 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -58.261 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: 7 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -735.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.124822 (E_RNA) where: Base-Base interactions energy: -520.732 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.012 local terms energy: -216.380210 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -55.764 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -693.692145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.692145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.017065 (E_RNA) where: Base-Base interactions energy: -492.431 where: short stacking energy: -177.965 Base-Backbone interact. energy: -1.489 local terms energy: -200.097155 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -43.192 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -666.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.694009 (E_RNA) where: Base-Base interactions energy: -476.778 where: short stacking energy: -189.022 Base-Backbone interact. energy: 0.544 local terms energy: -192.459694 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 2.156 (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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -857.860546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.860546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.318146 (E_RNA) where: Base-Base interactions energy: -599.750 where: short stacking energy: -247.344 Base-Backbone interact. energy: -0.786 local terms energy: -257.781770 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -72.687 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -850.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.358424 (E_RNA) where: Base-Base interactions energy: -615.036 where: short stacking energy: -255.086 Base-Backbone interact. energy: -0.798 local terms energy: -236.524262 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 1.596 (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: 1 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -803.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.446138 (E_RNA) where: Base-Base interactions energy: -571.407 where: short stacking energy: -221.261 Base-Backbone interact. energy: -2.153 local terms energy: -229.886241 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -796.225419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.225419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.465951 (E_RNA) where: Base-Base interactions energy: -579.141 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.199 local terms energy: -216.126093 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -59.134 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: 5 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -751.753798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.753798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.959243 (E_RNA) where: Base-Base interactions energy: -529.469 where: short stacking energy: -213.957 Base-Backbone interact. energy: -0.255 local terms energy: -223.234956 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -745.679782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.679782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.989258 (E_RNA) where: Base-Base interactions energy: -525.782 where: short stacking energy: -213.813 Base-Backbone interact. energy: 0.676 local terms energy: -220.882667 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -62.381 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: 3 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -703.623793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.623793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471341 (E_RNA) where: Base-Base interactions energy: -483.908 where: short stacking energy: -203.164 Base-Backbone interact. energy: -0.325 local terms energy: -220.238361 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -670.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.821645 (E_RNA) where: Base-Base interactions energy: -480.126 where: short stacking energy: -182.737 Base-Backbone interact. energy: -0.811 local terms energy: -189.885076 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -52.058 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -854.392711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.392711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.173615 (E_RNA) where: Base-Base interactions energy: -614.263 where: short stacking energy: -257.355 Base-Backbone interact. energy: 0.264 local terms energy: -242.174422 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 1.781 (S_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: 468 Temperature: 0.964286 Total energy: -843.885925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.885925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.230636 (E_RNA) where: Base-Base interactions energy: -597.078 where: short stacking energy: -247.138 Base-Backbone interact. energy: 4.718 local terms energy: -251.871241 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -65.509 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -803.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.072103 (E_RNA) where: Base-Base interactions energy: -569.412 where: short stacking energy: -229.952 Base-Backbone interact. energy: -0.686 local terms energy: -233.974080 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -66.318 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: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -810.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.073519 (E_RNA) where: Base-Base interactions energy: -589.619 where: short stacking energy: -234.028 Base-Backbone interact. energy: -0.892 local terms energy: -220.561661 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -58.571 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -762.903371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.903371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.544323 (E_RNA) where: Base-Base interactions energy: -538.768 where: short stacking energy: -223.613 Base-Backbone interact. energy: 0.151 local terms energy: -224.926846 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -721.102483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599707 (E_RNA) where: Base-Base interactions energy: -513.658 where: short stacking energy: -200.619 Base-Backbone interact. energy: -0.807 local terms energy: -207.135020 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -686.968501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.968501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.291995 (E_RNA) where: Base-Base interactions energy: -487.418 where: short stacking energy: -195.225 Base-Backbone interact. energy: -1.060 local terms energy: -198.813775 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -676.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.071583 (E_RNA) where: Base-Base interactions energy: -483.174 where: short stacking energy: -174.927 Base-Backbone interact. energy: -1.101 local terms energy: -192.796853 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -864.076492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.076492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.096181 (E_RNA) where: Base-Base interactions energy: -608.651 where: short stacking energy: -241.872 Base-Backbone interact. energy: -1.145 local terms energy: -256.300919 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 2.020 (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: 4 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -845.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.784444 (E_RNA) where: Base-Base interactions energy: -616.561 where: short stacking energy: -250.758 Base-Backbone interact. energy: 0.460 local terms energy: -229.682935 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -70.718 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: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -810.275068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.275068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.477448 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -231.812 Base-Backbone interact. energy: -0.098 local terms energy: -235.361852 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -816.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.759980 (E_RNA) where: Base-Base interactions energy: -596.240 where: short stacking energy: -226.292 Base-Backbone interact. energy: -0.713 local terms energy: -219.807502 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -56.709 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -761.896551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.896551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.317872 (E_RNA) where: Base-Base interactions energy: -538.328 where: short stacking energy: -226.096 Base-Backbone interact. energy: -0.882 local terms energy: -223.107418 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -62.444 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -693.734205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.734205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.323191 (E_RNA) where: Base-Base interactions energy: -493.853 where: short stacking energy: -195.503 Base-Backbone interact. energy: 0.437 local terms energy: -200.907181 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -46.019 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -693.664574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.664574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.856565 (E_RNA) where: Base-Base interactions energy: -504.849 where: short stacking energy: -194.959 Base-Backbone interact. energy: -1.557 local terms energy: -187.450311 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -669.035085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.035085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.041731 (E_RNA) where: Base-Base interactions energy: -474.258 where: short stacking energy: -180.642 Base-Backbone interact. energy: -1.183 local terms energy: -194.601147 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -47.139 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -879.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.697344 (E_RNA) where: Base-Base interactions energy: -622.690 where: short stacking energy: -244.865 Base-Backbone interact. energy: 4.886 local terms energy: -261.894303 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -68.868 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: 2 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -844.309451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.309451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.170562 (E_RNA) where: Base-Base interactions energy: -596.899 where: short stacking energy: -228.598 Base-Backbone interact. energy: -0.664 local terms energy: -248.607932 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 1.861 (S_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: 470 Temperature: 1.028571 Total energy: -825.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.182864 (E_RNA) where: Base-Base interactions energy: -604.189 where: short stacking energy: -233.683 Base-Backbone interact. energy: 0.527 local terms energy: -222.521167 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -54.912 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: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -788.514423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.514423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.003706 (E_RNA) where: Base-Base interactions energy: -567.167 where: short stacking energy: -232.863 Base-Backbone interact. energy: 1.886 local terms energy: -223.723097 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -757.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.979055 (E_RNA) where: Base-Base interactions energy: -522.121 where: short stacking energy: -207.666 Base-Backbone interact. energy: -0.087 local terms energy: -235.770966 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -690.391647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.391647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.683163 (E_RNA) where: Base-Base interactions energy: -487.511 where: short stacking energy: -188.525 Base-Backbone interact. energy: -0.638 local terms energy: -202.534794 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -49.478 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -704.658539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.990138 (E_RNA) where: Base-Base interactions energy: -509.905 where: short stacking energy: -195.938 Base-Backbone interact. energy: -0.249 local terms energy: -194.836088 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -700.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.204469 (E_RNA) where: Base-Base interactions energy: -500.017 where: short stacking energy: -197.473 Base-Backbone interact. energy: -1.257 local terms energy: -199.930993 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -858.515725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.515725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.849292 (E_RNA) where: Base-Base interactions energy: -619.835 where: short stacking energy: -254.370 Base-Backbone interact. energy: -1.104 local terms energy: -237.910549 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -72.696 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: 6 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -835.909699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.909699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.327927 (E_RNA) where: Base-Base interactions energy: -614.860 where: short stacking energy: -245.403 Base-Backbone interact. energy: -0.831 local terms energy: -220.637365 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -58.039 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -820.905246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.905246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.751475 (E_RNA) where: Base-Base interactions energy: -589.833 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.603 local terms energy: -232.315682 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -777.437497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.437497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.815981 (E_RNA) where: Base-Base interactions energy: -549.636 where: short stacking energy: -222.499 Base-Backbone interact. energy: -0.213 local terms energy: -227.966899 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -721.864522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.607864 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.342 local terms energy: -228.953195 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -723.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.019645 (E_RNA) where: Base-Base interactions energy: -507.511 where: short stacking energy: -206.318 Base-Backbone interact. energy: 1.396 local terms energy: -217.904543 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -47.732 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: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -707.432538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.432538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.844954 (E_RNA) where: Base-Base interactions energy: -514.361 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.367 local terms energy: -193.116523 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -691.596779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.596779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.977525 (E_RNA) where: Base-Base interactions energy: -503.863 where: short stacking energy: -196.223 Base-Backbone interact. energy: 0.415 local terms energy: -188.529910 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.499 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -871.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.361742 (E_RNA) where: Base-Base interactions energy: -623.854 where: short stacking energy: -261.277 Base-Backbone interact. energy: -1.104 local terms energy: -246.403555 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -864.152013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.152013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.611915 (E_RNA) where: Base-Base interactions energy: -612.146 where: short stacking energy: -243.724 Base-Backbone interact. energy: 0.789 local terms energy: -253.254979 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -787.821535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.821535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.978733 (E_RNA) where: Base-Base interactions energy: -566.401 where: short stacking energy: -228.399 Base-Backbone interact. energy: 0.689 local terms energy: -222.266545 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -65.622 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: 472 Temperature: 1.092857 Total energy: -816.029863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.029863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.607040 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -224.391 Base-Backbone interact. energy: 0.068 local terms energy: -239.522581 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 2.577 (S_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: 472 Temperature: 1.157143 Total energy: -739.461831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.461831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.885015 (E_RNA) where: Base-Base interactions energy: -520.168 where: short stacking energy: -212.968 Base-Backbone interact. energy: -1.287 local terms energy: -218.429240 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -713.078515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.078515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567760 (E_RNA) where: Base-Base interactions energy: -517.071 where: short stacking energy: -198.138 Base-Backbone interact. energy: -3.152 local terms energy: -193.344119 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -47.981 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: 5 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -724.841175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.841175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.607054 (E_RNA) where: Base-Base interactions energy: -503.269 where: short stacking energy: -215.999 Base-Backbone interact. energy: -1.167 local terms energy: -221.170669 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -56.686 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -687.823015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.823015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.324660 (E_RNA) where: Base-Base interactions energy: -486.387 where: short stacking energy: -190.443 Base-Backbone interact. energy: -0.410 local terms energy: -201.527982 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -55.699 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -865.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.535949 (E_RNA) where: Base-Base interactions energy: -612.339 where: short stacking energy: -245.940 Base-Backbone interact. energy: 0.286 local terms energy: -253.482504 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -64.641 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: 6 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -835.267223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.267223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.770165 (E_RNA) where: Base-Base interactions energy: -600.344 where: short stacking energy: -240.383 Base-Backbone interact. energy: 1.420 local terms energy: -236.845541 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -802.375569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.375569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.785029 (E_RNA) where: Base-Base interactions energy: -560.832 where: short stacking energy: -233.085 Base-Backbone interact. energy: 0.768 local terms energy: -242.721064 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -807.141994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.447414 (E_RNA) where: Base-Base interactions energy: -578.119 where: short stacking energy: -229.582 Base-Backbone interact. energy: -1.225 local terms energy: -230.103623 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 2.305 (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: 3 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -746.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.623632 (E_RNA) where: Base-Base interactions energy: -531.832 where: short stacking energy: -223.293 Base-Backbone interact. energy: -0.756 local terms energy: -214.035283 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -729.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.267830 (E_RNA) where: Base-Base interactions energy: -519.322 where: short stacking energy: -218.962 Base-Backbone interact. energy: -1.011 local terms energy: -209.934625 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -60.128 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -699.686949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.686949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.626757 (E_RNA) where: Base-Base interactions energy: -488.442 where: short stacking energy: -200.555 Base-Backbone interact. energy: -0.806 local terms energy: -211.378937 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.940 (S_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: 473 Temperature: 1.350000 Total energy: -695.664304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.664304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.577965 (E_RNA) where: Base-Base interactions energy: -495.402 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.727 local terms energy: -200.449261 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.914 (S_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: 474 Temperature: 0.900000 Total energy: -865.861495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.861495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.128424 (E_RNA) where: Base-Base interactions energy: -605.348 where: short stacking energy: -247.597 Base-Backbone interact. energy: -1.424 local terms energy: -259.356632 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -866.394416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.394416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.761009 (E_RNA) where: Base-Base interactions energy: -607.727 where: short stacking energy: -243.542 Base-Backbone interact. energy: -0.408 local terms energy: -258.626167 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -834.285137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.285137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.776163 (E_RNA) where: Base-Base interactions energy: -599.178 where: short stacking energy: -239.604 Base-Backbone interact. energy: -2.141 local terms energy: -234.457335 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -791.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.998323 (E_RNA) where: Base-Base interactions energy: -563.142 where: short stacking energy: -238.111 Base-Backbone interact. energy: -0.286 local terms energy: -228.569508 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -69.808 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: 3 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -734.851092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.531802 (E_RNA) where: Base-Base interactions energy: -512.652 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.655 local terms energy: -222.225344 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -53.393 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: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -711.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.902483 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -194.652 Base-Backbone interact. energy: 2.072 local terms energy: -207.894546 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -51.611 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -701.701252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.701252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.417674 (E_RNA) where: Base-Base interactions energy: -503.615 where: short stacking energy: -195.313 Base-Backbone interact. energy: -0.566 local terms energy: -198.236378 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -678.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.421226 (E_RNA) where: Base-Base interactions energy: -481.696 where: short stacking energy: -197.893 Base-Backbone interact. energy: -0.402 local terms energy: -198.322683 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 1.556 (S_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: 475 Temperature: 0.900000 Total energy: -875.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.236275 (E_RNA) where: Base-Base interactions energy: -613.637 where: short stacking energy: -249.741 Base-Backbone interact. energy: -1.527 local terms energy: -261.072265 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -878.830430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.830430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.139265 (E_RNA) where: Base-Base interactions energy: -639.738 where: short stacking energy: -262.400 Base-Backbone interact. energy: 1.153 local terms energy: -240.553839 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -826.524493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.524493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.931876 (E_RNA) where: Base-Base interactions energy: -593.714 where: short stacking energy: -233.535 Base-Backbone interact. energy: -0.593 local terms energy: -234.625745 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -767.456649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.456649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.662680 (E_RNA) where: Base-Base interactions energy: -543.902 where: short stacking energy: -222.836 Base-Backbone interact. energy: -0.159 local terms energy: -223.602110 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -61.996 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: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -740.535341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.535341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.054283 (E_RNA) where: Base-Base interactions energy: -517.878 where: short stacking energy: -211.670 Base-Backbone interact. energy: -0.268 local terms energy: -222.908005 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -55.319 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: 8 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -748.019891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.019891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.685826 (E_RNA) where: Base-Base interactions energy: -548.198 where: short stacking energy: -207.487 Base-Backbone interact. energy: 0.744 local terms energy: -201.231495 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -53.770 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: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -733.561684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.561684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.159869 (E_RNA) where: Base-Base interactions energy: -519.104 where: short stacking energy: -202.679 Base-Backbone interact. energy: -1.359 local terms energy: -213.696882 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -650.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.088404 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.071 local terms energy: -189.856448 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -876.722308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.722308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.979545 (E_RNA) where: Base-Base interactions energy: -620.021 where: short stacking energy: -251.553 Base-Backbone interact. energy: -1.349 local terms energy: -255.609292 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -855.862320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.862320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.216907 (E_RNA) where: Base-Base interactions energy: -620.919 where: short stacking energy: -248.086 Base-Backbone interact. energy: -0.020 local terms energy: -235.278272 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -819.605799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.605799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.448028 (E_RNA) where: Base-Base interactions energy: -595.828 where: short stacking energy: -238.848 Base-Backbone interact. energy: 4.472 local terms energy: -231.091322 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: 2.842 (S_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: 476 Temperature: 1.092857 Total energy: -766.198401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.032508 (E_RNA) where: Base-Base interactions energy: -547.089 where: short stacking energy: -232.160 Base-Backbone interact. energy: -0.367 local terms energy: -219.576107 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -59.491 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -768.436859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.436859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976723 (E_RNA) where: Base-Base interactions energy: -544.994 where: short stacking energy: -214.097 Base-Backbone interact. energy: 0.399 local terms energy: -224.382095 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -58.019 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: 3 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -731.703103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.987636 (E_RNA) where: Base-Base interactions energy: -521.235 where: short stacking energy: -217.258 Base-Backbone interact. energy: 0.045 local terms energy: -210.797593 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -56.137 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: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -699.789901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.789901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.372299 (E_RNA) where: Base-Base interactions energy: -478.767 where: short stacking energy: -184.365 Base-Backbone interact. energy: -1.086 local terms energy: -220.519268 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -631.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.321335 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -176.573 Base-Backbone interact. energy: -2.259 local terms energy: -173.296859 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.134 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -862.124468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.124468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.356604 (E_RNA) where: Base-Base interactions energy: -620.050 where: short stacking energy: -243.297 Base-Backbone interact. energy: 1.313 local terms energy: -243.619521 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -855.669545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.669545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.516266 (E_RNA) where: Base-Base interactions energy: -626.121 where: short stacking energy: -249.067 Base-Backbone interact. energy: -0.174 local terms energy: -230.220756 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -824.993459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.993459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.563102 (E_RNA) where: Base-Base interactions energy: -602.825 where: short stacking energy: -246.370 Base-Backbone interact. energy: -1.294 local terms energy: -223.444277 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 2.570 (S_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: 477 Temperature: 1.092857 Total energy: -773.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.150384 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -226.820 Base-Backbone interact. energy: -0.105 local terms energy: -230.028686 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -61.522 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -766.968848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.968848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.397713 (E_RNA) where: Base-Base interactions energy: -534.665 where: short stacking energy: -215.054 Base-Backbone interact. energy: 2.158 local terms energy: -234.890781 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -748.020922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.020922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.906186 (E_RNA) where: Base-Base interactions energy: -544.244 where: short stacking energy: -219.738 Base-Backbone interact. energy: -0.459 local terms energy: -204.203281 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -690.938437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.938437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.361986 (E_RNA) where: Base-Base interactions energy: -496.154 where: short stacking energy: -200.367 Base-Backbone interact. energy: -0.163 local terms energy: -195.044408 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -656.382861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.382861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.224010 (E_RNA) where: Base-Base interactions energy: -476.233 where: short stacking energy: -179.741 Base-Backbone interact. energy: -1.499 local terms energy: -179.491584 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.841 (S_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: 478 Temperature: 0.900000 Total energy: -854.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.469535 (E_RNA) where: Base-Base interactions energy: -605.782 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.099 local terms energy: -248.587971 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -841.144573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.144573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.542205 (E_RNA) where: Base-Base interactions energy: -605.768 where: short stacking energy: -227.029 Base-Backbone interact. energy: 0.511 local terms energy: -236.285417 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -813.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.907972 (E_RNA) where: Base-Base interactions energy: -589.408 where: short stacking energy: -219.847 Base-Backbone interact. energy: -0.452 local terms energy: -227.048424 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 2.995 (S_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: 478 Temperature: 1.092857 Total energy: -764.042789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611735 (E_RNA) where: Base-Base interactions energy: -540.747 where: short stacking energy: -221.945 Base-Backbone interact. energy: -1.046 local terms energy: -222.818152 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -64.616 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -741.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.538156 (E_RNA) where: Base-Base interactions energy: -513.939 where: short stacking energy: -211.620 Base-Backbone interact. energy: 0.088 local terms energy: -227.687773 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -59.176 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: 5 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -717.789501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.789501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.147147 (E_RNA) where: Base-Base interactions energy: -510.204 where: short stacking energy: -200.562 Base-Backbone interact. energy: 1.446 local terms energy: -209.389050 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -672.277824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.277824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.068740 (E_RNA) where: Base-Base interactions energy: -483.930 where: short stacking energy: -183.195 Base-Backbone interact. energy: -0.302 local terms energy: -188.837109 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -43.468 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -688.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.563390 (E_RNA) where: Base-Base interactions energy: -493.207 where: short stacking energy: -190.082 Base-Backbone interact. energy: 0.003 local terms energy: -196.359393 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -876.353951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.353951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.634867 (E_RNA) where: Base-Base interactions energy: -620.181 where: short stacking energy: -250.531 Base-Backbone interact. energy: -0.871 local terms energy: -255.583432 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -880.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.501284 (E_RNA) where: Base-Base interactions energy: -647.630 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.147 local terms energy: -233.018428 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -827.900722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.900722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.824391 (E_RNA) where: Base-Base interactions energy: -583.243 where: short stacking energy: -223.607 Base-Backbone interact. energy: -1.232 local terms energy: -246.349501 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 2.924 (S_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: 479 Temperature: 1.092857 Total energy: -766.006680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.006680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.695011 (E_RNA) where: Base-Base interactions energy: -536.415 where: short stacking energy: -212.127 Base-Backbone interact. energy: -0.959 local terms energy: -229.321316 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -60.963 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -757.874581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.874581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.542271 (E_RNA) where: Base-Base interactions energy: -535.851 where: short stacking energy: -209.756 Base-Backbone interact. energy: 0.946 local terms energy: -223.637124 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -60.233 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: 5 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -721.795396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.795396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.307843 (E_RNA) where: Base-Base interactions energy: -513.866 where: short stacking energy: -205.907 Base-Backbone interact. energy: 0.837 local terms energy: -209.278753 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -55.682 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -692.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.061309 (E_RNA) where: Base-Base interactions energy: -505.418 where: short stacking energy: -204.491 Base-Backbone interact. energy: 0.023 local terms energy: -187.665429 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -692.156515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.156515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.154502 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.812 local terms energy: -202.401935 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -862.378245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.378245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.857360 (E_RNA) where: Base-Base interactions energy: -631.026 where: short stacking energy: -238.064 Base-Backbone interact. energy: -0.193 local terms energy: -231.638936 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -59.355 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: 4 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -851.355055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.355055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.781541 (E_RNA) where: Base-Base interactions energy: -603.835 where: short stacking energy: -245.888 Base-Backbone interact. energy: -1.643 local terms energy: -246.303496 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -73.369 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: 2 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -806.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.225778 (E_RNA) where: Base-Base interactions energy: -577.001 where: short stacking energy: -240.354 Base-Backbone interact. energy: -1.273 local terms energy: -230.951394 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 2.976 (S_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: 480 Temperature: 1.092857 Total energy: -763.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.635757 (E_RNA) where: Base-Base interactions energy: -537.694 where: short stacking energy: -212.112 Base-Backbone interact. energy: -1.406 local terms energy: -224.535414 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -60.978 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -737.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.382226 (E_RNA) where: Base-Base interactions energy: -528.914 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.760 local terms energy: -208.708159 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -58.904 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: 5 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -738.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.016573 (E_RNA) where: Base-Base interactions energy: -532.707 where: short stacking energy: -194.787 Base-Backbone interact. energy: -1.726 local terms energy: -204.583461 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -52.477 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: 7 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -705.034816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.034816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.819492 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -199.492 Base-Backbone interact. energy: -0.988 local terms energy: -201.685469 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -59.962 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -682.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.708324 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.142 local terms energy: -176.867839 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -45.715 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -875.212054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.212054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.563671 (E_RNA) where: Base-Base interactions energy: -640.742 where: short stacking energy: -245.396 Base-Backbone interact. energy: -1.505 local terms energy: -233.317143 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -848.089960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.089960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.358482 (E_RNA) where: Base-Base interactions energy: -599.373 where: short stacking energy: -238.222 Base-Backbone interact. energy: 2.084 local terms energy: -251.069541 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -821.331520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.331520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.097410 (E_RNA) where: Base-Base interactions energy: -575.197 where: short stacking energy: -234.512 Base-Backbone interact. energy: -1.072 local terms energy: -247.828171 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 2.766 (S_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: 481 Temperature: 1.092857 Total energy: -793.654796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.654796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.106330 (E_RNA) where: Base-Base interactions energy: -577.785 where: short stacking energy: -237.287 Base-Backbone interact. energy: -0.248 local terms energy: -216.072834 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -738.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.189046 (E_RNA) where: Base-Base interactions energy: -529.137 where: short stacking energy: -206.008 Base-Backbone interact. energy: -1.388 local terms energy: -208.663825 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -55.825 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -739.117910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.117910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.372654 (E_RNA) where: Base-Base interactions energy: -520.200 where: short stacking energy: -199.449 Base-Backbone interact. energy: -0.650 local terms energy: -218.522766 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -686.649230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.649230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.145129 (E_RNA) where: Base-Base interactions energy: -504.242 where: short stacking energy: -197.006 Base-Backbone interact. energy: -1.475 local terms energy: -181.427677 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -687.025811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.025811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.487356 (E_RNA) where: Base-Base interactions energy: -506.725 where: short stacking energy: -199.289 Base-Backbone interact. energy: -0.652 local terms energy: -180.110254 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -50.161 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -865.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.432257 (E_RNA) where: Base-Base interactions energy: -612.642 where: short stacking energy: -258.962 Base-Backbone interact. energy: -1.258 local terms energy: -252.532309 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -77.028 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: 6 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -870.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.571623 (E_RNA) where: Base-Base interactions energy: -629.810 where: short stacking energy: -248.549 Base-Backbone interact. energy: 0.559 local terms energy: -241.320638 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -66.240 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: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -808.692015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.255306 (E_RNA) where: Base-Base interactions energy: -572.940 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.852 local terms energy: -235.463927 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -66.219 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -798.446051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.235867 (E_RNA) where: Base-Base interactions energy: -568.996 where: short stacking energy: -231.389 Base-Backbone interact. energy: -1.422 local terms energy: -230.817685 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -726.136925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.136925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.531342 (E_RNA) where: Base-Base interactions energy: -517.690 where: short stacking energy: -206.502 Base-Backbone interact. energy: -1.123 local terms energy: -207.717965 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -51.273 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: 5 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -730.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.603272 (E_RNA) where: Base-Base interactions energy: -520.500 where: short stacking energy: -199.832 Base-Backbone interact. energy: -2.313 local terms energy: -207.789595 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -48.689 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: 3 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -696.506288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.506288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189674 (E_RNA) where: Base-Base interactions energy: -501.439 where: short stacking energy: -194.302 Base-Backbone interact. energy: -0.902 local terms energy: -194.848298 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -649.391365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.855345 (E_RNA) where: Base-Base interactions energy: -470.646 where: short stacking energy: -190.975 Base-Backbone interact. energy: -1.118 local terms energy: -178.091177 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.101 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -875.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.478264 (E_RNA) where: Base-Base interactions energy: -610.936 where: short stacking energy: -240.478 Base-Backbone interact. energy: -0.047 local terms energy: -264.495392 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -71.228 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: 6 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -869.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.790190 (E_RNA) where: Base-Base interactions energy: -624.608 where: short stacking energy: -243.080 Base-Backbone interact. energy: 1.612 local terms energy: -246.794112 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -68.627 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -803.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.345859 (E_RNA) where: Base-Base interactions energy: -571.130 where: short stacking energy: -220.455 Base-Backbone interact. energy: 1.297 local terms energy: -233.512794 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -62.723 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: 2 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -801.490992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.490992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.232087 (E_RNA) where: Base-Base interactions energy: -564.770 where: short stacking energy: -220.799 Base-Backbone interact. energy: -1.695 local terms energy: -237.767062 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 2.741 (S_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: 483 Temperature: 1.157143 Total energy: -745.601709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.601709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.182814 (E_RNA) where: Base-Base interactions energy: -523.349 where: short stacking energy: -205.104 Base-Backbone interact. energy: -1.684 local terms energy: -221.149926 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -54.851 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -728.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.464333 (E_RNA) where: Base-Base interactions energy: -523.104 where: short stacking energy: -202.120 Base-Backbone interact. energy: -0.716 local terms energy: -205.645031 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -679.051911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.051911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.525804 (E_RNA) where: Base-Base interactions energy: -491.644 where: short stacking energy: -193.690 Base-Backbone interact. energy: -0.428 local terms energy: -187.454634 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.788 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: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -675.626035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.626035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.081427 (E_RNA) where: Base-Base interactions energy: -479.427 where: short stacking energy: -190.666 Base-Backbone interact. energy: -0.878 local terms energy: -196.775669 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 1.455 (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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -868.340853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.370688 (E_RNA) where: Base-Base interactions energy: -614.439 where: short stacking energy: -254.905 Base-Backbone interact. energy: -1.743 local terms energy: -252.189171 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -852.493242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.493242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.720068 (E_RNA) where: Base-Base interactions energy: -610.377 where: short stacking energy: -235.898 Base-Backbone interact. energy: -2.670 local terms energy: -239.673668 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -814.683347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.683347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.019785 (E_RNA) where: Base-Base interactions energy: -575.097 where: short stacking energy: -232.421 Base-Backbone interact. energy: -1.454 local terms energy: -238.469230 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -65.220 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: 484 Temperature: 1.092857 Total energy: -815.633121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.633121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.073678 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -239.396 Base-Backbone interact. energy: 0.113 local terms energy: -238.623192 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 2.441 (S_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: 484 Temperature: 1.157143 Total energy: -750.740620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.740620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.389093 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -216.435 Base-Backbone interact. energy: -0.626 local terms energy: -205.894970 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -63.754 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -707.560177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.560177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.061526 (E_RNA) where: Base-Base interactions energy: -506.001 where: short stacking energy: -188.267 Base-Backbone interact. energy: -0.934 local terms energy: -201.126504 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -56.857 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: 3 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -696.388424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.388424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.662131 (E_RNA) where: Base-Base interactions energy: -495.413 where: short stacking energy: -201.320 Base-Backbone interact. energy: -1.251 local terms energy: -199.998210 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -645.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.825449 (E_RNA) where: Base-Base interactions energy: -470.505 where: short stacking energy: -185.413 Base-Backbone interact. energy: 5.208 local terms energy: -181.528665 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -845.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.973797 (E_RNA) where: Base-Base interactions energy: -592.885 where: short stacking energy: -248.705 Base-Backbone interact. energy: -1.098 local terms energy: -251.991164 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -68.025 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: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -816.431300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.431300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.979796 (E_RNA) where: Base-Base interactions energy: -577.441 where: short stacking energy: -240.061 Base-Backbone interact. energy: -0.250 local terms energy: -239.288706 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -62.306 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: 6 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -849.785672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.992539 (E_RNA) where: Base-Base interactions energy: -607.538 where: short stacking energy: -225.787 Base-Backbone interact. energy: -1.078 local terms energy: -241.377219 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -814.565987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.565987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.789164 (E_RNA) where: Base-Base interactions energy: -575.542 where: short stacking energy: -226.459 Base-Backbone interact. energy: -1.049 local terms energy: -241.197498 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 3.223 (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: 485 Temperature: 1.157143 Total energy: -768.452776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.452776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.770060 (E_RNA) where: Base-Base interactions energy: -544.359 where: short stacking energy: -214.613 Base-Backbone interact. energy: -0.816 local terms energy: -223.594870 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -64.592 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -719.059430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.059430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.119091 (E_RNA) where: Base-Base interactions energy: -518.691 where: short stacking energy: -198.176 Base-Backbone interact. energy: -0.887 local terms energy: -200.540846 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -695.025956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.025956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.765926 (E_RNA) where: Base-Base interactions energy: -481.870 where: short stacking energy: -192.795 Base-Backbone interact. energy: 0.373 local terms energy: -214.268765 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -50.036 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -669.726511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.726511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.105179 (E_RNA) where: Base-Base interactions energy: -463.366 where: short stacking energy: -179.753 Base-Backbone interact. energy: -0.691 local terms energy: -208.047368 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -844.436790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.436790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.600755 (E_RNA) where: Base-Base interactions energy: -593.432 where: short stacking energy: -231.622 Base-Backbone interact. energy: -1.008 local terms energy: -250.160755 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -817.754661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.754661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982960 (E_RNA) where: Base-Base interactions energy: -573.001 where: short stacking energy: -232.383 Base-Backbone interact. energy: -0.713 local terms energy: -244.268545 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -842.035635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.035635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.346655 (E_RNA) where: Base-Base interactions energy: -610.098 where: short stacking energy: -249.881 Base-Backbone interact. energy: -0.517 local terms energy: -231.731914 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -813.030539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.030539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111662 (E_RNA) where: Base-Base interactions energy: -596.433 where: short stacking energy: -231.946 Base-Backbone interact. energy: -1.069 local terms energy: -217.609131 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -752.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.066881 (E_RNA) where: Base-Base interactions energy: -531.956 where: short stacking energy: -200.923 Base-Backbone interact. energy: -1.291 local terms energy: -220.819431 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -758.826662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.826662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248505 (E_RNA) where: Base-Base interactions energy: -538.644 where: short stacking energy: -212.641 Base-Backbone interact. energy: -0.394 local terms energy: -220.210126 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -63.755 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -693.532575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.532575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.116193 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -196.892 Base-Backbone interact. energy: 2.029 local terms energy: -199.458477 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -51.017 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -672.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.412341 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -188.125 Base-Backbone interact. energy: -0.575 local terms energy: -188.022599 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -45.967 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -874.043797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.043797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.252690 (E_RNA) where: Base-Base interactions energy: -610.580 where: short stacking energy: -255.314 Base-Backbone interact. energy: -1.171 local terms energy: -262.502054 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -867.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.139989 (E_RNA) where: Base-Base interactions energy: -616.075 where: short stacking energy: -246.282 Base-Backbone interact. energy: -1.386 local terms energy: -250.678903 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -70.971 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -823.348950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.860348 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -238.885 Base-Backbone interact. energy: -0.939 local terms energy: -238.834442 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -64.718 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -763.542278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.542278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762065 (E_RNA) where: Base-Base interactions energy: -541.480 where: short stacking energy: -217.045 Base-Backbone interact. energy: 3.788 local terms energy: -226.070190 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -62.355 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: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -805.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.145884 (E_RNA) where: Base-Base interactions energy: -568.438 where: short stacking energy: -228.489 Base-Backbone interact. energy: -0.613 local terms energy: -239.095251 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -62.976 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -717.255132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.255132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.827910 (E_RNA) where: Base-Base interactions energy: -510.605 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.079 local terms energy: -207.143427 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -62.294 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -698.416339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.416339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.860369 (E_RNA) where: Base-Base interactions energy: -492.702 where: short stacking energy: -200.363 Base-Backbone interact. energy: -0.286 local terms energy: -205.871554 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -53.245 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -687.931480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.931480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.561694 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -197.933 Base-Backbone interact. energy: -0.256 local terms energy: -195.076247 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -867.628603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.628603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.848719 (E_RNA) where: Base-Base interactions energy: -621.692 where: short stacking energy: -248.741 Base-Backbone interact. energy: 4.763 local terms energy: -250.920229 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -69.611 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: 6 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -858.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.307503 (E_RNA) where: Base-Base interactions energy: -607.543 where: short stacking energy: -234.571 Base-Backbone interact. energy: 3.159 local terms energy: -254.922924 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -71.440 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: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -788.153462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.153462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.556432 (E_RNA) where: Base-Base interactions energy: -553.576 where: short stacking energy: -231.702 Base-Backbone interact. energy: -0.128 local terms energy: -234.852215 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -66.744 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -781.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.794404 (E_RNA) where: Base-Base interactions energy: -539.405 where: short stacking energy: -218.212 Base-Backbone interact. energy: -2.163 local terms energy: -240.226393 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -771.805691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.805691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.450766 (E_RNA) where: Base-Base interactions energy: -554.362 where: short stacking energy: -222.022 Base-Backbone interact. energy: 0.205 local terms energy: -220.294152 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: 2.645 (S_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: 488 Temperature: 1.221429 Total energy: -713.253460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.253460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.640821 (E_RNA) where: Base-Base interactions energy: -514.320 where: short stacking energy: -196.504 Base-Backbone interact. energy: -1.244 local terms energy: -198.076645 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -685.465047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.465047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.838018 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -192.622 Base-Backbone interact. energy: 0.060 local terms energy: -203.539956 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.238 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -667.014961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.014961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.256919 (E_RNA) where: Base-Base interactions energy: -483.139 where: short stacking energy: -196.763 Base-Backbone interact. energy: -0.549 local terms energy: -184.569655 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 1.242 (S_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: 489 Temperature: 0.900000 Total energy: -889.992161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.992161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.106717 (E_RNA) where: Base-Base interactions energy: -630.097 where: short stacking energy: -253.805 Base-Backbone interact. energy: 2.076 local terms energy: -262.086433 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -78.755 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: 6 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -855.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.483247 (E_RNA) where: Base-Base interactions energy: -620.734 where: short stacking energy: -227.960 Base-Backbone interact. energy: 2.003 local terms energy: -237.752583 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -58.859 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: 489 Temperature: 1.028571 Total energy: -793.457846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.457846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.718330 (E_RNA) where: Base-Base interactions energy: -564.780 where: short stacking energy: -222.763 Base-Backbone interact. energy: -0.824 local terms energy: -228.113690 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -807.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.934623 (E_RNA) where: Base-Base interactions energy: -571.346 where: short stacking energy: -219.554 Base-Backbone interact. energy: -1.056 local terms energy: -237.531903 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 2.276 (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: 5 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -769.386468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.386468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928175 (E_RNA) where: Base-Base interactions energy: -561.486 where: short stacking energy: -230.514 Base-Backbone interact. energy: 0.701 local terms energy: -209.142885 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -62.643 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -763.230346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.230346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.578406 (E_RNA) where: Base-Base interactions energy: -539.969 where: short stacking energy: -223.993 Base-Backbone interact. energy: 0.885 local terms energy: -224.493799 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -62.433 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -673.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.219963 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -201.978 Base-Backbone interact. energy: -1.034 local terms energy: -176.873369 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -693.931929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.931929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.815350 (E_RNA) where: Base-Base interactions energy: -506.169 where: short stacking energy: -202.476 Base-Backbone interact. energy: -0.789 local terms energy: -187.856848 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.883 (S_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: 490 Temperature: 0.900000 Total energy: -877.375886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.375886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.619828 (E_RNA) where: Base-Base interactions energy: -630.367 where: short stacking energy: -253.655 Base-Backbone interact. energy: -2.001 local terms energy: -245.251470 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -65.488 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -872.126399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.126399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.492363 (E_RNA) where: Base-Base interactions energy: -636.681 where: short stacking energy: -245.402 Base-Backbone interact. energy: -0.103 local terms energy: -235.708403 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -799.750826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.750826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.840616 (E_RNA) where: Base-Base interactions energy: -579.988 where: short stacking energy: -224.574 Base-Backbone interact. energy: -3.305 local terms energy: -218.547961 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -777.592191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.592191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.315948 (E_RNA) where: Base-Base interactions energy: -547.535 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.989 local terms energy: -229.791785 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -750.719678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.719678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.477768 (E_RNA) where: Base-Base interactions energy: -526.948 where: short stacking energy: -216.728 Base-Backbone interact. energy: -0.362 local terms energy: -224.167501 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -63.075 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: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -729.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.092882 (E_RNA) where: Base-Base interactions energy: -517.264 where: short stacking energy: -200.256 Base-Backbone interact. energy: -1.438 local terms energy: -211.390753 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -57.857 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: 7 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -728.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.914909 (E_RNA) where: Base-Base interactions energy: -522.013 where: short stacking energy: -209.290 Base-Backbone interact. energy: -1.137 local terms energy: -205.764809 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -673.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.484983 (E_RNA) where: Base-Base interactions energy: -480.320 where: short stacking energy: -183.210 Base-Backbone interact. energy: -0.599 local terms energy: -196.565341 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -866.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.394488 (E_RNA) where: Base-Base interactions energy: -602.246 where: short stacking energy: -247.623 Base-Backbone interact. energy: 1.247 local terms energy: -265.395423 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -873.312544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.312544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.501769 (E_RNA) where: Base-Base interactions energy: -631.312 where: short stacking energy: -240.735 Base-Backbone interact. energy: -0.221 local terms energy: -241.968369 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -826.137301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.137301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.967746 (E_RNA) where: Base-Base interactions energy: -591.829 where: short stacking energy: -242.876 Base-Backbone interact. energy: -0.799 local terms energy: -235.340398 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -797.640876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.640876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.952155 (E_RNA) where: Base-Base interactions energy: -567.340 where: short stacking energy: -232.978 Base-Backbone interact. energy: -1.044 local terms energy: -229.568700 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -67.059 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -726.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.006709 (E_RNA) where: Base-Base interactions energy: -516.461 where: short stacking energy: -210.692 Base-Backbone interact. energy: 5.650 local terms energy: -216.196256 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -52.960 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -729.795288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.795288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.007036 (E_RNA) where: Base-Base interactions energy: -519.659 where: short stacking energy: -201.863 Base-Backbone interact. energy: -1.673 local terms energy: -208.674644 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -729.453531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.453531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.030905 (E_RNA) where: Base-Base interactions energy: -529.087 where: short stacking energy: -206.813 Base-Backbone interact. energy: 0.887 local terms energy: -201.830761 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.077 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -648.590924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.590924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.256817 (E_RNA) where: Base-Base interactions energy: -468.646 where: short stacking energy: -186.941 Base-Backbone interact. energy: -1.756 local terms energy: -178.854843 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -46.531 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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -889.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.557455 (E_RNA) where: Base-Base interactions energy: -636.364 where: short stacking energy: -252.226 Base-Backbone interact. energy: -1.101 local terms energy: -252.092409 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -67.065 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: 4 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -853.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.989480 (E_RNA) where: Base-Base interactions energy: -612.824 where: short stacking energy: -251.381 Base-Backbone interact. energy: -0.675 local terms energy: -240.490787 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -824.048398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.048398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.395477 (E_RNA) where: Base-Base interactions energy: -575.052 where: short stacking energy: -235.144 Base-Backbone interact. energy: -0.390 local terms energy: -248.953439 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -804.506003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.506003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.255843 (E_RNA) where: Base-Base interactions energy: -563.708 where: short stacking energy: -221.755 Base-Backbone interact. energy: -0.702 local terms energy: -241.845889 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -745.957970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.957970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.811155 (E_RNA) where: Base-Base interactions energy: -535.643 where: short stacking energy: -213.129 Base-Backbone interact. energy: 0.308 local terms energy: -211.476149 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -716.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986323 (E_RNA) where: Base-Base interactions energy: -527.979 where: short stacking energy: -207.360 Base-Backbone interact. energy: 1.789 local terms energy: -190.796359 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -53.837 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -708.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.054261 (E_RNA) where: Base-Base interactions energy: -511.102 where: short stacking energy: -190.927 Base-Backbone interact. energy: -1.409 local terms energy: -196.543035 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.813 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -641.995470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.995470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.564129 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -182.104 Base-Backbone interact. energy: -1.155 local terms energy: -195.235005 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -873.010802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.010802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.557623 (E_RNA) where: Base-Base interactions energy: -624.620 where: short stacking energy: -249.759 Base-Backbone interact. energy: -1.788 local terms energy: -247.148886 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -67.547 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: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -840.725694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.725694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.050891 (E_RNA) where: Base-Base interactions energy: -604.387 where: short stacking energy: -243.113 Base-Backbone interact. energy: -0.340 local terms energy: -236.323800 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -70.125 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: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -812.498522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.498522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.139102 (E_RNA) where: Base-Base interactions energy: -572.043 where: short stacking energy: -240.678 Base-Backbone interact. energy: 0.671 local terms energy: -241.766703 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -817.411686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.411686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.505333 (E_RNA) where: Base-Base interactions energy: -589.358 where: short stacking energy: -248.729 Base-Backbone interact. energy: 0.608 local terms energy: -230.756251 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 2.094 (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: 493 Temperature: 1.157143 Total energy: -752.509835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.509835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.279741 (E_RNA) where: Base-Base interactions energy: -557.591 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.601 local terms energy: -195.088046 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -59.612 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: 5 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -722.071375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.306922 (E_RNA) where: Base-Base interactions energy: -502.461 where: short stacking energy: -193.028 Base-Backbone interact. energy: -1.691 local terms energy: -218.154292 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -698.306682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.306682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.288432 (E_RNA) where: Base-Base interactions energy: -511.684 where: short stacking energy: -195.630 Base-Backbone interact. energy: -1.353 local terms energy: -186.251808 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 0.982 (S_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: 493 Temperature: 1.350000 Total energy: -648.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.853512 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -182.473 Base-Backbone interact. energy: -1.139 local terms energy: -184.811911 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -52.743 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: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -866.493235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.493235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.604008 (E_RNA) where: Base-Base interactions energy: -603.596 where: short stacking energy: -238.450 Base-Backbone interact. energy: -1.614 local terms energy: -261.393372 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -837.910558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.910558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.077954 (E_RNA) where: Base-Base interactions energy: -611.211 where: short stacking energy: -235.535 Base-Backbone interact. energy: 4.210 local terms energy: -231.076641 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -65.102 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: 2 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -821.373462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.373462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.292027 (E_RNA) where: Base-Base interactions energy: -583.892 where: short stacking energy: -233.480 Base-Backbone interact. energy: -0.453 local terms energy: -238.946304 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -816.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.779299 (E_RNA) where: Base-Base interactions energy: -588.972 where: short stacking energy: -237.552 Base-Backbone interact. energy: -0.029 local terms energy: -227.778772 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -69.945 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: 5 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -746.173931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.173931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.875904 (E_RNA) where: Base-Base interactions energy: -527.148 where: short stacking energy: -211.466 Base-Backbone interact. energy: -0.157 local terms energy: -219.570907 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -67.043 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: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -714.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.179322 (E_RNA) where: Base-Base interactions energy: -507.452 where: short stacking energy: -197.985 Base-Backbone interact. energy: 0.353 local terms energy: -208.080141 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -676.811998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.186282 (E_RNA) where: Base-Base interactions energy: -478.903 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.873 local terms energy: -197.410571 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -665.793949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.793949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.353893 (E_RNA) where: Base-Base interactions energy: -468.521 where: short stacking energy: -188.685 Base-Backbone interact. energy: 0.558 local terms energy: -198.391475 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -49.058 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -877.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.027635 (E_RNA) where: Base-Base interactions energy: -623.252 where: short stacking energy: -249.662 Base-Backbone interact. energy: -1.709 local terms energy: -253.066606 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -71.624 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: 6 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -841.579265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.579265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.866731 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -236.040 Base-Backbone interact. energy: -0.667 local terms energy: -243.200072 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -832.111680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.111680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.152655 (E_RNA) where: Base-Base interactions energy: -596.959 where: short stacking energy: -227.250 Base-Backbone interact. energy: -1.233 local terms energy: -235.960389 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 2.041 (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: 8 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -815.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.011214 (E_RNA) where: Base-Base interactions energy: -587.395 where: short stacking energy: -239.210 Base-Backbone interact. energy: -0.638 local terms energy: -227.978161 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -65.430 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: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -776.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.438681 (E_RNA) where: Base-Base interactions energy: -549.333 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.183 local terms energy: -226.922412 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -66.281 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -688.240213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.240213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.491919 (E_RNA) where: Base-Base interactions energy: -468.238 where: short stacking energy: -199.778 Base-Backbone interact. energy: -0.165 local terms energy: -221.088583 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: 1.252 (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: 7 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -717.874842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.874842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.183463 (E_RNA) where: Base-Base interactions energy: -528.210 where: short stacking energy: -210.880 Base-Backbone interact. energy: -1.364 local terms energy: -188.609117 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -57.109 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -654.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.710759 (E_RNA) where: Base-Base interactions energy: -477.969 where: short stacking energy: -185.015 Base-Backbone interact. energy: -1.184 local terms energy: -176.558377 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.554 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -870.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.979999 (E_RNA) where: Base-Base interactions energy: -619.220 where: short stacking energy: -262.539 Base-Backbone interact. energy: -0.380 local terms energy: -251.379515 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -74.446 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -854.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.251319 (E_RNA) where: Base-Base interactions energy: -611.228 where: short stacking energy: -232.477 Base-Backbone interact. energy: -1.438 local terms energy: -241.585439 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -64.604 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: 2 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -832.397119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.397119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.944125 (E_RNA) where: Base-Base interactions energy: -593.767 where: short stacking energy: -228.934 Base-Backbone interact. energy: -3.801 local terms energy: -237.375936 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 2.547 (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: 8 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -807.918391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.918391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.157379 (E_RNA) where: Base-Base interactions energy: -568.224 where: short stacking energy: -225.614 Base-Backbone interact. energy: -0.046 local terms energy: -239.886722 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -63.377 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: 5 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -778.848441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.848441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.214156 (E_RNA) where: Base-Base interactions energy: -558.458 where: short stacking energy: -217.083 Base-Backbone interact. energy: -0.559 local terms energy: -220.197749 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -65.762 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: 3 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -700.225902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.225902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.644586 (E_RNA) where: Base-Base interactions energy: -496.728 where: short stacking energy: -199.574 Base-Backbone interact. energy: -0.551 local terms energy: -203.366242 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -60.252 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -719.190614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.190614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.888310 (E_RNA) where: Base-Base interactions energy: -522.290 where: short stacking energy: -197.409 Base-Backbone interact. energy: -1.901 local terms energy: -195.697740 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -687.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.010055 (E_RNA) where: Base-Base interactions energy: -491.679 where: short stacking energy: -188.086 Base-Backbone interact. energy: -2.375 local terms energy: -194.956403 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 1.457 (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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -881.876955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.876955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.285423 (E_RNA) where: Base-Base interactions energy: -618.386 where: short stacking energy: -253.051 Base-Backbone interact. energy: -0.285 local terms energy: -263.614870 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -76.900 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: 6 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -848.279474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.279474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.873629 (E_RNA) where: Base-Base interactions energy: -608.149 where: short stacking energy: -235.849 Base-Backbone interact. energy: 0.148 local terms energy: -240.872752 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -823.661791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.661791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.358000 (E_RNA) where: Base-Base interactions energy: -575.528 where: short stacking energy: -236.840 Base-Backbone interact. energy: 0.255 local terms energy: -251.085092 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 2.696 (S_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: 497 Temperature: 1.092857 Total energy: -802.508871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.508871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.779469 (E_RNA) where: Base-Base interactions energy: -577.772 where: short stacking energy: -230.161 Base-Backbone interact. energy: 0.207 local terms energy: -225.214341 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -752.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.808146 (E_RNA) where: Base-Base interactions energy: -534.513 where: short stacking energy: -211.926 Base-Backbone interact. energy: -2.169 local terms energy: -217.126210 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 0.924 (S_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: 497 Temperature: 1.221429 Total energy: -703.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.633676 (E_RNA) where: Base-Base interactions energy: -502.229 where: short stacking energy: -200.927 Base-Backbone interact. energy: 0.206 local terms energy: -202.610296 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -683.871228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.871228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.719091 (E_RNA) where: Base-Base interactions energy: -470.607 where: short stacking energy: -194.920 Base-Backbone interact. energy: 2.081 local terms energy: -216.193106 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -661.596942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.596942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824716 (E_RNA) where: Base-Base interactions energy: -496.123 where: short stacking energy: -174.861 Base-Backbone interact. energy: 0.865 local terms energy: -166.567067 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -889.539733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.539733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.732572 (E_RNA) where: Base-Base interactions energy: -630.211 where: short stacking energy: -246.802 Base-Backbone interact. energy: -1.271 local terms energy: -258.250504 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -74.284 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: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -848.842687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.842687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.263581 (E_RNA) where: Base-Base interactions energy: -595.617 where: short stacking energy: -247.294 Base-Backbone interact. energy: -1.323 local terms energy: -252.323717 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -71.793 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -846.024157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.024157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.149631 (E_RNA) where: Base-Base interactions energy: -603.652 where: short stacking energy: -248.226 Base-Backbone interact. energy: -1.254 local terms energy: -243.243239 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -812.166162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.166162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.343104 (E_RNA) where: Base-Base interactions energy: -588.016 where: short stacking energy: -235.220 Base-Backbone interact. energy: 1.085 local terms energy: -225.412096 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -65.007 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: 5 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -761.419428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.419428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.935050 (E_RNA) where: Base-Base interactions energy: -534.554 where: short stacking energy: -214.703 Base-Backbone interact. energy: 0.121 local terms energy: -227.501819 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -723.893433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.893433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.360954 (E_RNA) where: Base-Base interactions energy: -523.655 where: short stacking energy: -209.789 Base-Backbone interact. energy: -1.371 local terms energy: -199.334824 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.041 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -688.160631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.160631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.531915 (E_RNA) where: Base-Base interactions energy: -488.942 where: short stacking energy: -199.027 Base-Backbone interact. energy: 0.770 local terms energy: -200.359676 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -654.929500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.929500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.462515 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -183.892 Base-Backbone interact. energy: 0.077 local terms energy: -202.469313 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -879.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.037076 (E_RNA) where: Base-Base interactions energy: -633.530 where: short stacking energy: -237.333 Base-Backbone interact. energy: -0.366 local terms energy: -246.141555 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -66.872 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: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -838.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.983064 (E_RNA) where: Base-Base interactions energy: -587.857 where: short stacking energy: -222.641 Base-Backbone interact. energy: -1.939 local terms energy: -249.186923 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -64.110 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: 499 Temperature: 1.028571 Total energy: -818.326507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.326507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.207289 (E_RNA) where: Base-Base interactions energy: -579.091 where: short stacking energy: -233.797 Base-Backbone interact. energy: 0.094 local terms energy: -242.210562 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -806.440024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.440024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.592638 (E_RNA) where: Base-Base interactions energy: -581.223 where: short stacking energy: -238.444 Base-Backbone interact. energy: -0.229 local terms energy: -225.140459 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -757.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553681 (E_RNA) where: Base-Base interactions energy: -541.933 where: short stacking energy: -218.585 Base-Backbone interact. energy: -0.297 local terms energy: -216.323224 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -56.259 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: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -699.482594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.482594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.665020 (E_RNA) where: Base-Base interactions energy: -496.488 where: short stacking energy: -206.828 Base-Backbone interact. energy: -0.705 local terms energy: -203.471248 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 1.182 (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: 499 Temperature: 1.285714 Total energy: -675.097133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.097133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.414859 (E_RNA) where: Base-Base interactions energy: -488.761 where: short stacking energy: -190.237 Base-Backbone interact. energy: 4.147 local terms energy: -190.800647 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -51.996 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: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -651.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.863281 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.778 local terms energy: -196.589340 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.218 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: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -874.560937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.560937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.935907 (E_RNA) where: Base-Base interactions energy: -623.396 where: short stacking energy: -242.014 Base-Backbone interact. energy: -0.291 local terms energy: -251.249037 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -64.837 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: 4 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -830.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.367544 (E_RNA) where: Base-Base interactions energy: -591.785 where: short stacking energy: -243.408 Base-Backbone interact. energy: 1.164 local terms energy: -240.746390 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -73.016 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: 500 Temperature: 1.028571 Total energy: -836.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.677947 (E_RNA) where: Base-Base interactions energy: -598.908 where: short stacking energy: -239.857 Base-Backbone interact. energy: -2.768 local terms energy: -237.001340 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 2.656 (S_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: 500 Temperature: 1.092857 Total energy: -804.088296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.088296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.445686 (E_RNA) where: Base-Base interactions energy: -577.085 where: short stacking energy: -225.308 Base-Backbone interact. energy: -0.265 local terms energy: -227.095181 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -63.444 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -732.614869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.614869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.123312 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -204.282 Base-Backbone interact. energy: -1.412 local terms energy: -221.146008 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -55.260 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: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -754.377281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.377281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.048250 (E_RNA) where: Base-Base interactions energy: -541.452 where: short stacking energy: -207.464 Base-Backbone interact. energy: -1.608 local terms energy: -211.987704 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -55.657 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: 500 Temperature: 1.285714 Total energy: -710.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.353238 (E_RNA) where: Base-Base interactions energy: -499.364 where: short stacking energy: -199.157 Base-Backbone interact. energy: -1.170 local terms energy: -209.818695 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -57.138 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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -656.592238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.568523 (E_RNA) where: Base-Base interactions energy: -487.784 where: short stacking energy: -192.215 Base-Backbone interact. energy: 2.036 local terms energy: -171.820770 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -870.234667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.234667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.423165 (E_RNA) where: Base-Base interactions energy: -620.244 where: short stacking energy: -238.016 Base-Backbone interact. energy: 0.289 local terms energy: -250.467994 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -852.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.410325 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -248.965 Base-Backbone interact. energy: 0.214 local terms energy: -252.836282 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -69.908 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: 501 Temperature: 1.028571 Total energy: -825.881054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.881054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.528818 (E_RNA) where: Base-Base interactions energy: -571.624 where: short stacking energy: -233.141 Base-Backbone interact. energy: -1.944 local terms energy: -255.960788 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 3.648 (S_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: 501 Temperature: 1.092857 Total energy: -809.079434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.079434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.476714 (E_RNA) where: Base-Base interactions energy: -581.351 where: short stacking energy: -236.127 Base-Backbone interact. energy: -0.665 local terms energy: -227.461012 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -68.595 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -753.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.767287 (E_RNA) where: Base-Base interactions energy: -534.315 where: short stacking energy: -214.511 Base-Backbone interact. energy: 1.019 local terms energy: -221.470664 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -59.994 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -728.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.308853 (E_RNA) where: Base-Base interactions energy: -518.147 where: short stacking energy: -202.173 Base-Backbone interact. energy: 0.327 local terms energy: -211.489007 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.809 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: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -758.145299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.145299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.872324 (E_RNA) where: Base-Base interactions energy: -541.000 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.453 local terms energy: -217.419494 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -61.196 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: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -667.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.746254 (E_RNA) where: Base-Base interactions energy: -484.482 where: short stacking energy: -183.294 Base-Backbone interact. energy: 1.782 local terms energy: -185.046279 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 3473417 moves confirmed later: 3890801 all moves confirmed: 7364218 percent of confirmed moves: 9.205272 current total energy: -831.812792 recalc. total energy: -831.812792 replica 4 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3491874 moves confirmed later: 3864220 all moves confirmed: 7356094 percent of confirmed moves: 9.195118 current total energy: -811.340103 recalc. total energy: -811.340103 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 3894331 moves confirmed later: 4443782 all moves confirmed: 8338113 percent of confirmed moves: 10.422641 current total energy: -746.339881 recalc. total energy: -746.339881 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 3266526 moves confirmed later: 3575484 all moves confirmed: 6842010 percent of confirmed moves: 8.552513 current total energy: -754.359184 recalc. total energy: -754.359184 replica 7 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 4349243 moves confirmed later: 5008409 all moves confirmed: 9357652 percent of confirmed moves: 11.697065 current total energy: -721.661795 recalc. total energy: -721.661795 replica 1 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 4173486 moves confirmed later: 4762571 all moves confirmed: 8936057 percent of confirmed moves: 11.170071 current total energy: -661.269502 recalc. total energy: -661.269502 replica 3 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 4004942 moves confirmed later: 4614178 all moves confirmed: 8619120 percent of confirmed moves: 10.773900 current total energy: -601.679570 recalc. total energy: -601.679570 replica 5 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 3932823 moves confirmed later: 4478181 all moves confirmed: 8411004 percent of confirmed moves: 10.513755 current total energy: -602.924548 recalc. total energy: -602.924548 out arg RESULTS//1/Two-chained_RNA-683aec80_01 Time of doing 800000 iterations: 1259.414 seconds